PubChemLite - Lifitegrast (C29H24Cl2N2O7S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	615.07538	233.9
[M+Na]+	637.05732	239.9
[M-H]-	613.06082	243.4
[M+NH4]+	632.10192	237.7
[M+K]+	653.03126	236.7
[M+H-H2O]+	597.06536	227.7
[M+HCOO]-	659.06630	233.3
[M+CH3COO]-	673.08195	255.9
[M+Na-2H]-	635.04277	232.9
[M]+	614.06755	243.9
[M]-	614.06865	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.07538

233.9

[M+Na]+

637.05732

239.9

[M-H]-

613.06082

243.4

[M+NH4]+

632.10192

237.7

[M+K]+

653.03126

236.7

[M+H-H2O]+

597.06536

227.7

[M+HCOO]-

659.06630

233.3

[M+CH3COO]-

673.08195

255.9

[M+Na-2H]-

635.04277

232.9

[M]+

614.06755

243.9

[M]-

614.06865

243.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lifitegrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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