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
3
Annotation Hits

12
References

1394
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 219.8
[M+Na]+ 579.32922 232.0
[M-H]- 555.33272 225.5
[M+NH4]+ 574.37382 233.3
[M+K]+ 595.30316 231.3
[M+H-H2O]+ 539.33726 226.1
[M+HCOO]- 601.33820 218.2
[M+CH3COO]- 615.35385 252.8
[M+Na-2H]- 577.31467 212.8
[M]+ 556.33945 218.6
[M]- 556.34055 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.