PubChemLite - Chembl131658 (C28H30O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30O5S/c29-27-23-13-6-1-2-7-14-24(23)33-28(30)26(27)25(20-15-16-20)21-10-8-9-19(17-21)18-34(31,32)22-11-4-3-5-12-22/h3-5,8-12,17,20,25,29H,1-2,6-7,13-16,18H2

InChIKey

AFAXKKURBHECKR-UHFFFAOYSA-N

Compound name

3-[[3-(benzenesulfonylmethyl)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-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]+	479.18868	168.6
[M+Na]+	501.17062	172.7
[M-H]-	477.17412	173.9
[M+NH4]+	496.21522	169.9
[M+K]+	517.14456	171.9
[M+H-H2O]+	461.17866	164.1
[M+HCOO]-	523.17960	173.4
[M+CH3COO]-	537.19525	171.7
[M+Na-2H]-	499.15607	168.0
[M]+	478.18085	170.0
[M]-	478.18195	170.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18868

168.6

[M+Na]+

501.17062

172.7

[M-H]-

477.17412

173.9

[M+NH4]+

496.21522

169.9

[M+K]+

517.14456

171.9

[M+H-H2O]+

461.17866

164.1

[M+HCOO]-

523.17960

173.4

[M+CH3COO]-

537.19525

171.7

[M+Na-2H]-

499.15607

168.0

[M]+

478.18085

170.0

[M]-

478.18195

170.0

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

Chembl131658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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