CID 6509849

Verlukast

Structural Information

Molecular Formula
C26H27ClN2O3S2
SMILES
CN(C)C(=O)CCS[C@@H](C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
InChI
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
InChIKey
AXUZQJFHDNNPFG-LHAVAQOQSA-N
Compound name
3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

499
References

3532
Patents

514.1152 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12248 215.6
[M+Na]+ 537.10442 219.4
[M-H]- 513.10792 219.8
[M+NH4]+ 532.14902 222.4
[M+K]+ 553.07836 211.4
[M+H-H2O]+ 497.11246 207.5
[M+HCOO]- 559.11340 217.5
[M+CH3COO]- 573.12905 242.4
[M+Na-2H]- 535.08987 213.0
[M]+ 514.11465 223.4
[M]- 514.11575 223.4
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.