PubChemLite - Chembl131128 (C29H29NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC(=C4)CS(=O)(=O)C5=CC=C(C=C5)C#N)O

InChI

InChI=1S/C29H29NO5S/c30-17-19-10-14-23(15-11-19)36(33,34)18-20-6-5-7-22(16-20)26(21-12-13-21)27-28(31)24-8-3-1-2-4-9-25(24)35-29(27)32/h5-7,10-11,14-16,21,26,31H,1-4,8-9,12-13,18H2

InChIKey

SBKIEJFHYVAIJT-UHFFFAOYSA-N

Compound name

4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methylsulfonyl]benzonitrile

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]+	504.18392	175.6
[M+Na]+	526.16586	182.8
[M-H]-	502.16936	180.6
[M+NH4]+	521.21046	177.1
[M+K]+	542.13980	179.2
[M+H-H2O]+	486.17390	169.7
[M+HCOO]-	548.17484	179.6
[M+CH3COO]-	562.19049	178.4
[M+Na-2H]-	524.15131	174.6
[M]+	503.17609	175.5
[M]-	503.17719	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.18392

175.6

[M+Na]+

526.16586

182.8

[M-H]-

502.16936

180.6

[M+NH4]+

521.21046

177.1

[M+K]+

542.13980

179.2

[M+H-H2O]+

486.17390

169.7

[M+HCOO]-

548.17484

179.6

[M+CH3COO]-

562.19049

178.4

[M+Na-2H]-

524.15131

174.6

[M]+

503.17609

175.5

[M]-

503.17719

175.5

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

Chembl131128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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