PubChemLite - Iralukast (C38H37F3O8S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCC/C=C\C=C\[C@@H]([C@@H](C2=CC(=CC=C2)C(F)(F)F)O)SC3=CC4=C(C=C3)C(=O)C=C(O4)C(=O)O

InChI

InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1

InChIKey

IXJCHVMUTFCRBH-SDUHDBOFSA-N

Compound name

7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic 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]+	711.22338	269.4
[M+Na]+	733.20532	270.4
[M-H]-	709.20882	270.5
[M+NH4]+	728.24992	264.3
[M+K]+	749.17926	265.2
[M+H-H2O]+	693.21336	255.8
[M+HCOO]-	755.21430	269.3
[M+CH3COO]-	769.22995	274.7
[M+Na-2H]-	731.19077	261.2
[M]+	710.21555	274.0
[M]-	710.21665	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.22338

269.4

[M+Na]+

733.20532

270.4

[M-H]-

709.20882

270.5

[M+NH4]+

728.24992

264.3

[M+K]+

749.17926

265.2

[M+H-H2O]+

693.21336

255.8

[M+HCOO]-

755.21430

269.3

[M+CH3COO]-

769.22995

274.7

[M+Na-2H]-

731.19077

261.2

[M]+

710.21555

274.0

[M]-

710.21665

274.0

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

Iralukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe