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Crocacin B

View entire compound with spectra: 1 MS (GC)

Crocacin B
SpectraBase Compound ID 4SVan7m5htV
InChI InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/b14-10-,16-15+,18-17+,19-11-,22-20+
InChIKey KSYRCWWRVVIIEX-BCAZRCDISA-N
Mol Weight 524.7 g/mol
Molecular Formula C30H40N2O6
Exact Mass 524.288637 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4YTIrvUHXMj
Name Crocacin B
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H40N2O6
InChI InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/b14-10-,16-15+,18-17+,19-11-,22-20+
InChIKey KSYRCWWRVVIIEX-BCAZRCDISA-N
Molecular Weight 524.658 g/mol
SMILES N(\C=C/C\C=C/C(NCC(=O)O)=O)C(\C=C\(\C=C\C(C(C(C(\C=C\c1ccccc1)OC)C)OC)C)C)=O
SPLASH splash10-000b-0900000000-6907f44952b558a40a42
Source of Spectrum U1-1999-1088-2
Synonyms 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-1-oxo-11-phenylundeca-2,4,10-trienyl]amino]-1-oxohexa-2,5-dienyl]amino]acetic acid 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]ethanoic acid
Wiley ID 752694