CID 6436219

Latrunculin b

Structural Information

Molecular Formula
C20H29NO5S
SMILES
C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C1)/C
InChI
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
InChIKey
NSHPHXHGRHSMIK-JRIKCGFMSA-N
Compound name
(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-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

534
References

813
Patents

395.17664 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18392 188.0
[M+Na]+ 418.16586 195.6
[M+NH4]+ 413.21046 194.6
[M+K]+ 434.13980 189.5
[M-H]- 394.16936 191.6
[M+Na-2H]- 416.15131 188.8
[M]+ 395.17609 190.1
[M]- 395.17719 190.1
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