CID 11540713

15-o-octyllatrunculin b

Structural Information

Molecular Formula
C28H45NO5S
SMILES
CCCCCCCCO[C@@]1(C[C@H]2C[C@H](O1)CC[C@@H](/C=C\CC/C(=C\C(=O)O2)/C)C)[C@@H]3CSC(=O)N3
InChI
InChI=1S/C28H45NO5S/c1-4-5-6-7-8-11-16-32-28(25-20-35-27(31)29-25)19-24-18-23(34-28)15-14-21(2)12-9-10-13-22(3)17-26(30)33-24/h9,12,17,21,23-25H,4-8,10-11,13-16,18-20H2,1-3H3,(H,29,31)/b12-9-,22-17-/t21-,23-,24-,25+,28-/m1/s1
InChIKey
VZIJRUYGPMQTFM-JLQOQYJLSA-N
Compound name
(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-5,10-dimethyl-15-octoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

507.30185 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.30913 221.9
[M+Na]+ 530.29107 222.8
[M-H]- 506.29457 222.5
[M+NH4]+ 525.33567 226.9
[M+K]+ 546.26501 221.0
[M+H-H2O]+ 490.29911 219.1
[M+HCOO]- 552.30005 223.4
[M+CH3COO]- 566.31570 232.7
[M+Na-2H]- 528.27652 215.6
[M]+ 507.30130 220.0
[M]- 507.30240 220.0
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

No patent data available for this compound.