PubChemLite - Chembl131317 (C29H30O7S)

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(=O)O)O

InChI

InChI=1S/C29H30O7S/c30-27-23-8-3-1-2-4-9-24(23)36-29(33)26(27)25(19-10-11-19)21-7-5-6-18(16-21)17-37(34,35)22-14-12-20(13-15-22)28(31)32/h5-7,12-16,19,25,30H,1-4,8-11,17H2,(H,31,32)

InChIKey

DJIHQKUFYTXKJR-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]benzoic acid

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]+	523.17848	173.7
[M+Na]+	545.16042	177.3
[M-H]-	521.16392	178.4
[M+NH4]+	540.20502	173.8
[M+K]+	561.13436	176.7
[M+H-H2O]+	505.16846	169.4
[M+HCOO]-	567.16940	177.4
[M+CH3COO]-	581.18505	246.8
[M+Na-2H]-	543.14587	172.3
[M]+	522.17065	175.4
[M]-	522.17175	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.17848

173.7

[M+Na]+

545.16042

177.3

[M-H]-

521.16392

178.4

[M+NH4]+

540.20502

173.8

[M+K]+

561.13436

176.7

[M+H-H2O]+

505.16846

169.4

[M+HCOO]-

567.16940

177.4

[M+CH3COO]-

581.18505

246.8

[M+Na-2H]-

543.14587

172.3

[M]+

522.17065

175.4

[M]-

522.17175

175.4

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

Chembl131317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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