CID 11272917

Kazusamycin a

Structural Information

Molecular Formula
C33H48O7
SMILES
CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](CO)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C
InChI
InChI=1S/C33H48O7/c1-8-27(13-14-29-24(5)12-15-31(37)40-29)17-21(2)10-9-11-22(3)18-28(20-34)33(39)26(7)32(38)25(6)16-23(4)19-30(35)36/h9,11-15,17-19,21,24-26,28-29,32,34,38H,8,10,16,20H2,1-7H3,(H,35,36)/b11-9+,14-13+,22-18+,23-19+,27-17-/t21-,24+,25+,26+,28+,29+,32-/m1/s1
InChIKey
KZMHNEBMQDBQND-LBNZKSCFSA-N
Compound name
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1226
Patents

556.34 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.34728 232.9
[M+Na]+ 579.32922 235.9
[M+NH4]+ 574.37382 236.8
[M+K]+ 595.30316 234.8
[M-H]- 555.33272 234.7
[M+Na-2H]- 577.31467 238.1
[M]+ 556.33945 233.9
[M]- 556.34055 233.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe