CID 11965427

Lifitegrast

Structural Information

Molecular Formula
C29H24Cl2N2O7S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl
InChI
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
InChIKey
JFOZKMSJYSPYLN-QHCPKHFHSA-N
Compound name
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

56
References

5821
Patents

614.0681 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.07538 234.7
[M+Na]+ 637.05732 247.3
[M+NH4]+ 632.10192 238.8
[M+K]+ 653.03126 241.9
[M-H]- 613.06082 239.1
[M+Na-2H]- 635.04277 239.0
[M]+ 614.06755 238.6
[M]- 614.06865 238.6
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

patents stripe