PubChemLite - Glpg0974 (C25H25ClN2O4S)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1

InChIKey

MPMKMQHJHDHPBE-RUZDIDTESA-N

Compound name

4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic 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]+	485.12962	212.9
[M+Na]+	507.11156	216.4
[M-H]-	483.11506	221.0
[M+NH4]+	502.15616	217.6
[M+K]+	523.08550	214.5
[M+H-H2O]+	467.11960	199.3
[M+HCOO]-	529.12054	220.9
[M+CH3COO]-	543.13619	237.2
[M+Na-2H]-	505.09701	209.4
[M]+	484.12179	228.8
[M]-	484.12289	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12962

212.9

[M+Na]+

507.11156

216.4

[M-H]-

483.11506

221.0

[M+NH4]+

502.15616

217.6

[M+K]+

523.08550

214.5

[M+H-H2O]+

467.11960

199.3

[M+HCOO]-

529.12054

220.9

[M+CH3COO]-

543.13619

237.2

[M+Na-2H]-

505.09701

209.4

[M]+

484.12179

228.8

[M]-

484.12289

228.8

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

Glpg0974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe