PubChemLite - Glpg0187 (C29H37N7O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NC[C@@H](C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)OC

InChI

InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1

InChIKey

CXHCNOMGODVIKB-VWLOTQADSA-N

Compound name

(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]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]+	596.26498	233.4
[M+Na]+	618.24692	233.6
[M-H]-	594.25042	235.8
[M+NH4]+	613.29152	227.4
[M+K]+	634.22086	226.9
[M+H-H2O]+	578.25496	221.0
[M+HCOO]-	640.25590	233.2
[M+CH3COO]-	654.27155	259.4
[M+Na-2H]-	616.23237	234.3
[M]+	595.25715	229.5
[M]-	595.25825	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.26498

233.4

[M+Na]+

618.24692

233.6

[M-H]-

594.25042

235.8

[M+NH4]+

613.29152

227.4

[M+K]+

634.22086

226.9

[M+H-H2O]+

578.25496

221.0

[M+HCOO]-

640.25590

233.2

[M+CH3COO]-

654.27155

259.4

[M+Na-2H]-

616.23237

234.3

[M]+

595.25715

229.5

[M]-

595.25825

229.5

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

Glpg0187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe