CID 11683846

15-o-butyllatrunculin b

Structural Information

Molecular Formula
C24H37NO5S
SMILES
CCCCO[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/C24H37NO5S/c1-4-5-12-28-24(21-16-31-23(27)25-21)15-20-14-19(30-24)11-10-17(2)8-6-7-9-18(3)13-22(26)29-20/h6,8,13,17,19-21H,4-5,7,9-12,14-16H2,1-3H3,(H,25,27)/b8-6-,18-13-/t17-,19-,20-,21+,24-/m1/s1
InChIKey
FLXXYAPFRVVUIF-LOJUFBAJSA-N
Compound name
(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-butoxy-5,10-dimethyl-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

451.23926 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.24654 205.7
[M+Na]+ 474.22848 208.5
[M-H]- 450.23198 207.2
[M+NH4]+ 469.27308 213.1
[M+K]+ 490.20242 207.4
[M+H-H2O]+ 434.23652 203.6
[M+HCOO]- 496.23746 208.5
[M+CH3COO]- 510.25311 221.2
[M+Na-2H]- 472.21393 201.2
[M]+ 451.23871 202.6
[M]- 451.23981 202.6
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.