PubChemLite - (2s)-2-cyclohexyl-n-(2-pyrazinylcarbonyl)glycyl-3-methyl-l-valine (C19H28N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](C1CCCCC1)NC(=O)C2=NC=CN=C2

InChI

InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15+/m0/s1

InChIKey

BZUKJNKTPCZNPM-LSDHHAIUSA-N

Compound name

(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic 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]+	377.21834	188.3
[M+Na]+	399.20028	187.1
[M-H]-	375.20378	189.1
[M+NH4]+	394.24488	194.9
[M+K]+	415.17422	185.8
[M+H-H2O]+	359.20832	179.0
[M+HCOO]-	421.20926	199.6
[M+CH3COO]-	435.22491	220.1
[M+Na-2H]-	397.18573	187.6
[M]+	376.21051	182.6
[M]-	376.21161	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.21834

188.3

[M+Na]+

399.20028

187.1

[M-H]-

375.20378

189.1

[M+NH4]+

394.24488

194.9

[M+K]+

415.17422

185.8

[M+H-H2O]+

359.20832

179.0

[M+HCOO]-

421.20926

199.6

[M+CH3COO]-

435.22491

220.1

[M+Na-2H]-

397.18573

187.6

[M]+

376.21051

182.6

[M]-

376.21161

182.6

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

(2s)-2-cyclohexyl-n-(2-pyrazinylcarbonyl)glycyl-3-methyl-l-valine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe