CID 15297728

Montelukast sulfoxide

Structural Information

Molecular Formula
C35H36ClNO4S
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)S(=O)CC5(CC5)CC(=O)O)O
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1
InChIKey
QFTNWCBEAVHLQA-XNHCCDLUSA-N
Compound name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

93
Patents

601.2054 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.21268 229.7
[M+Na]+ 624.19462 233.9
[M-H]- 600.19812 237.2
[M+NH4]+ 619.23922 228.7
[M+K]+ 640.16856 226.7
[M+H-H2O]+ 584.20266 221.2
[M+HCOO]- 646.20360 232.2
[M+CH3COO]- 660.21925 253.0
[M+Na-2H]- 622.18007 228.5
[M]+ 601.20485 237.4
[M]- 601.20595 237.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.