CID 71587626

25-hydroxy montelukast

Structural Information

Molecular Formula
C35H36ClNO4S
SMILES
CC(C)(C1=C(C=CC(=C1)O)CC[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/C35H36ClNO4S/c1-34(2,41)30-20-29(38)14-9-24(30)10-15-32(42-22-35(16-17-35)21-33(39)40)26-5-3-4-23(18-26)6-12-28-13-8-25-7-11-27(36)19-31(25)37-28/h3-9,11-14,18-20,32,38,41H,10,15-17,21-22H2,1-2H3,(H,39,40)/b12-6+/t32-/m1/s1
InChIKey
OUCJSWWLSUSPOP-OZBDQGCQSA-N
Compound name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.2054 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.21268 245.5
[M+Na]+ 624.19462 261.1
[M+NH4]+ 619.23922 253.0
[M+K]+ 640.16856 249.5
[M-H]- 600.19812 257.7
[M+Na-2H]- 622.18007 256.1
[M]+ 601.20485 253.4
[M]- 601.20595 253.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.