CID 5281040

Montelukast

Structural Information

Molecular Formula
C35H36ClNO3S
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
InChI
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(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-/m1/s1
InChIKey
UCHDWCPVSPXUMX-TZIWLTJVSA-N
Compound name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2694
References

47669
Patents

585.21045 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.21773 228.3
[M+Na]+ 608.19967 233.0
[M-H]- 584.20317 235.7
[M+NH4]+ 603.24427 228.2
[M+K]+ 624.17361 225.0
[M+H-H2O]+ 568.20771 219.4
[M+HCOO]- 630.20865 231.6
[M+CH3COO]- 644.22430 250.7
[M+Na-2H]- 606.18512 227.5
[M]+ 585.20990 235.7
[M]- 585.21100 235.7
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.