PubChemLite - Tipelukast (C29H38O7S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC

InChI

InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)

InChIKey

KPWYNAGOBXLMSE-UHFFFAOYSA-N

Compound name

4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic 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]+	531.24108	228.4
[M+Na]+	553.22302	230.7
[M-H]-	529.22652	230.9
[M+NH4]+	548.26762	232.9
[M+K]+	569.19696	226.1
[M+H-H2O]+	513.23106	218.9
[M+HCOO]-	575.23200	238.0
[M+CH3COO]-	589.24765	247.0
[M+Na-2H]-	551.20847	219.4
[M]+	530.23325	239.4
[M]-	530.23435	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.24108

228.4

[M+Na]+

553.22302

230.7

[M-H]-

529.22652

230.9

[M+NH4]+

548.26762

232.9

[M+K]+

569.19696

226.1

[M+H-H2O]+

513.23106

218.9

[M+HCOO]-

575.23200

238.0

[M+CH3COO]-

589.24765

247.0

[M+Na-2H]-

551.20847

219.4

[M]+

530.23325

239.4

[M]-

530.23435

239.4

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

Tipelukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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