PubChemLite - Chembl131395 (C29H32O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC2=CC(=CC=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C29H32O5S/c1-19-11-15-23(16-12-19)35(32,33)18-20-7-6-8-22(17-20)26(21-13-14-21)27-28(30)24-9-4-2-3-5-10-25(24)34-29(27)31/h6-8,11-12,15-17,21,26,30H,2-5,9-10,13-14,18H2,1H3

InChIKey

IHKDKRYMCIBKJF-UHFFFAOYSA-N

Compound name

3-[cyclopropyl-[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]-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]+	493.20433	172.1
[M+Na]+	515.18627	176.3
[M-H]-	491.18977	177.4
[M+NH4]+	510.23087	173.2
[M+K]+	531.16021	175.3
[M+H-H2O]+	475.19431	167.5
[M+HCOO]-	537.19525	176.6
[M+CH3COO]-	551.21090	175.0
[M+Na-2H]-	513.17172	170.8
[M]+	492.19650	173.7
[M]-	492.19760	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.20433

172.1

[M+Na]+

515.18627

176.3

[M-H]-

491.18977

177.4

[M+NH4]+

510.23087

173.2

[M+K]+

531.16021

175.3

[M+H-H2O]+

475.19431

167.5

[M+HCOO]-

537.19525

176.6

[M+CH3COO]-

551.21090

175.0

[M+Na-2H]-

513.17172

170.8

[M]+

492.19650

173.7

[M]-

492.19760

173.7

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

Chembl131395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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