PubChemLite - Chembl491169 (C22H29NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H]/1CC[C@@H](OC(=O)/C=C(\CC/C=C1)/C)C/C=C/C(=O)[C@@H]2CSC(=O)N2C(=O)C

InChI

InChI=1S/C22H29NO5S/c1-15-7-4-5-8-16(2)13-21(26)28-18(12-11-15)9-6-10-20(25)19-14-29-22(27)23(19)17(3)24/h4,6-7,10,13,15,18-19H,5,8-9,11-12,14H2,1-3H3/b7-4-,10-6+,16-13-/t15-,18+,19+/m1/s1

InChIKey

FISAKOWYJDPHMO-LVVBINIXSA-N

Compound name

(4R)-3-acetyl-4-[(E)-4-[(2R,5S,6Z,10Z)-5,10-dimethyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]but-2-enoyl]-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]+	420.18392	196.6
[M+Na]+	442.16586	201.0
[M-H]-	418.16936	200.2
[M+NH4]+	437.21046	204.0
[M+K]+	458.13980	198.6
[M+H-H2O]+	402.17390	193.5
[M+HCOO]-	464.17484	205.3
[M+CH3COO]-	478.19049	218.4
[M+Na-2H]-	440.15131	187.7
[M]+	419.17609	194.8
[M]-	419.17719	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.18392

196.6

[M+Na]+

442.16586

201.0

[M-H]-

418.16936

200.2

[M+NH4]+

437.21046

204.0

[M+K]+

458.13980

198.6

[M+H-H2O]+

402.17390

193.5

[M+HCOO]-

464.17484

205.3

[M+CH3COO]-

478.19049

218.4

[M+Na-2H]-

440.15131

187.7

[M]+

419.17609

194.8

[M]-

419.17719

194.8

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

Chembl491169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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