Dataset

Cyclosporin A; LC-ESI-QQQ; MS; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-CB000212 contains the MS mass spectrum of Cyclosporin A with the InChIkey PMATZTZNYRCHOR-NFOUMSERSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
SMILES C/C=C/C[C@@H](C)[C@@H](O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=N[C@H](C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
InChI Key PMATZTZNYRCHOR-NFOUMSERSA-N
Molecular Formula C62H111N11O12
Exact Mass 1202.642 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-CB000212
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MetadataPublished 2018-04-04
Related Molecule
  • (12R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13073066 surechembl
    16404350 pubchem
    PD003689 probes_and_drugs
    Molport-000-770-536 molport
    The data in this table is sourced from UniChem at EBI.