Cbiol_001889 (C20H29NO5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.183916	189.8
[M+Na]+	418.165858	194.1
[M-H]-	394.169364	190.9
[M+NH4]+	413.210463	198.9
[M+K]+	434.139798	192.9
[M+H-H2O]+	378.173900	188.7
[M+HCOO]-	440.174841	192.5
[M+CH3COO]-	454.190491	196.3
[M+Na-2H]-	416.151306	186.9
[M]+	395.17609142	183.9
[M]-	395.17718858	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.183916

189.8

[M+Na]+

418.165858

194.1

[M-H]-

394.169364

190.9

[M+NH4]+

413.210463

198.9

[M+K]+

434.139798

192.9

[M+H-H2O]+

378.173900

188.7

[M+HCOO]-

440.174841

192.5

[M+CH3COO]-

454.190491

196.3

[M+Na-2H]-

416.151306

186.9

[M]+

395.17609142

183.9

[M]-

395.17718858

183.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cbiol_001889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe