Dataset

ENNIATIN-C

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP000154 contains the MS mass spectrum of ENNIATIN-C with the InChIkey WICJNWLMJRLFKQ-NHODMIADSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H63N3O9/c1-19(2)16-25-34(43)46-29(23(9)10)32(41)38(14)27(18-21(5)6)36(45)48-30(24(11)12)33(42)39(15)26(17-20(3)4)35(44)47-28(22(7)8)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m0/s1
SMILES CN(C(=O)1)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC(C(N(C)C([H])(CC(C)C)C(=O)OC1(C(C)C)[H])=O)(C(C)C)[H])=O)(C(C)C)[H]
InChI Key WICJNWLMJRLFKQ-NHODMIADSA-N
Molecular Formula C36H63N3O9
Exact Mass 681.456 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP000154
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:25:54.803340
MetadataModified 2025-02-09T12:58:45.246131
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70053485 NMRShiftDB
15993886 PubChem: Thomson Pharma
3010888 PubChem
J28.635D Nikkaji
KI886GV7NT FDA SRS
QEMCAM CCDC
The data in this table is sourced from UniChem at EBI.