PubChemLite - 21(s)-hydroxy montelukast (C35H36ClNO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1[C@H](C[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O)O

InChI

InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1

InChIKey

CHRNGXJVKOMERP-SIOAQITRSA-N

Compound name

2-[1-[[(1R,3S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic 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]+	602.21268	243.9
[M+Na]+	624.19462	258.9
[M+NH4]+	619.23922	251.4
[M+K]+	640.16856	248.0
[M-H]-	600.19812	255.9
[M+Na-2H]-	622.18007	254.6
[M]+	601.20485	251.7
[M]-	601.20595	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.21268

243.9

[M+Na]+

624.19462

258.9

[M+NH4]+

619.23922

251.4

[M+K]+

640.16856

248.0

[M-H]-

600.19812

255.9

[M+Na-2H]-

622.18007

254.6

[M]+

601.20485

251.7

[M]-

601.20595

251.7

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

21(s)-hydroxy montelukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe