CID 46782398

Montelukast styrene

Structural Information

Molecular Formula
C35H34ClNO2S
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
InChI
InChI=1S/C35H34ClNO2S/c1-24(2)31-9-4-3-7-26(31)13-17-33(40-23-35(18-19-35)22-34(38)39)28-8-5-6-25(20-28)10-15-30-16-12-27-11-14-29(36)21-32(27)37-30/h3-12,14-16,20-21,33H,1,13,17-19,22-23H2,2H3,(H,38,39)/b15-10+/t33-/m1/s1
InChIKey
LLGQICNFACCGPR-LDXVMNHOSA-N
Compound name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-en-2-ylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

567.1999 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.20718 236.0
[M+Na]+ 590.18912 253.2
[M+NH4]+ 585.23372 245.1
[M+K]+ 606.16306 239.6
[M-H]- 566.19262 249.9
[M+Na-2H]- 588.17457 248.2
[M]+ 567.19935 244.7
[M]- 567.20045 244.7
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

patents stripe