CID 72940

Cbiol_001889

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(CCC=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)/t13-,15-,16-,17+,20-/m1/s1
InChIKey
NSHPHXHGRHSMIK-ZHKLBRLOSA-N
Compound name
(4R)-4-[(1R,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
2
Annotation Hits

535
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 189.8
[M+Na]+ 418.16586 194.1
[M-H]- 394.16936 190.9
[M+NH4]+ 413.21046 198.9
[M+K]+ 434.13980 192.9
[M+H-H2O]+ 378.17390 188.7
[M+HCOO]- 440.17484 192.5
[M+CH3COO]- 454.19049 196.3
[M+Na-2H]- 416.15131 186.9
[M]+ 395.17609 183.9
[M]- 395.17719 183.9
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.