Dataset

electrospray ionisation time-of-flight quadrupole detection (ESI Q-TOF)

dataset for electrospray ionisation time-of-flight quadrupole detection (ESI Q-TOF)

Chemical Info

molecular Image
InChI InChI=1S/C56H89N3O40/c60-11-18-43-29(58-26(68)4-7-84-9-10-85-8-5-57-25(67)3-6-59-27(69)1-2-28(59)70)30(71)50(86-18)94-44-19(12-61)88-52(38(79)32(44)73)96-46-21(14-63)90-54(40(81)34(46)75)98-48-23(16-65)92-56(42(83)36(48)77)99-49-24(17-66)91-55(41(82)35(49)76)97-47-22(15-64)89-53(39(80)33(47)74)95-45-20(13-62)87-51(93-43)37(78)31(45)72/h1-2,18-24,29-56,60-66,71-83H,3-17H2,(H,57,67)(H,58,68)/t18-,19+,20-,21+,22-,23+,24-,29-,30-,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47-,48+,49-,50-,51-,52+,53-,54+,55-,56+/m0/s1
SMILES OC[C@@H]1O[C@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)[C@@H](O)[C@@H]5O)CO)[C@@H](O)[C@@H]4O)CO)[C@@H](O)[C@@H]3O)CO
InChI Key UFNDHZJPQRZHQC-GLEBZXKCSA-N
Molecular Formula C56H89N3O40
Exact Mass 1444.302 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UFNDHZJPQRZHQC-GLEBZXKCSA-N/CHMO0002338
License URL
Source https://www.chemotion-repository.net/inchikey/UFNDHZJPQRZHQC-GLEBZXKCSA-N/CHMO0002338
Version
Author Joana Krämer
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-10-13
Related Molecule
  • 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[[(1R,3R,5S,6R,8S,10S,11R,13S,15S,16R,18R,20R,21S,23R,25R,26S,28R,30R,31S,33S,35S,36S,37S,38R,39R,40R,41R,42R,43R,44S,45S,46S,47S,48S,49S)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]amino]propoxy]ethoxy]ethyl]propanamide
    • Field Value
    Measurement Technique electrospray ionisation time-of-flight quadrupole detection
    Measurement Variables
    Data-Source Molecule ID Data-Source
    165369100 PubChem
    The data in this table is sourced from UniChem at EBI.