PubChemLite - Jtp 2942 (C18H25N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)C[C@@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N

InChI

InChI=1S/C18H25N5O4/c1-10-5-12(24)7-13(10)17(26)22-14(6-11-8-20-9-21-11)18(27)23-4-2-3-15(23)16(19)25/h8-10,13-15H,2-7H2,1H3,(H2,19,25)(H,20,21)(H,22,26)/t10-,13+,14+,15+/m1/s1

InChIKey

MVRLGJKFVUDFCR-KJEVXHAQSA-N

Compound name

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,2R)-2-methyl-4-oxocyclopentanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxamide

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]+	376.19792	188.3
[M+Na]+	398.17986	189.3
[M-H]-	374.18336	192.9
[M+NH4]+	393.22446	199.0
[M+K]+	414.15380	187.5
[M+H-H2O]+	358.18790	179.6
[M+HCOO]-	420.18884	203.0
[M+CH3COO]-	434.20449	218.3
[M+Na-2H]-	396.16531	179.4
[M]+	375.19009	182.1
[M]-	375.19119	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.19792

188.3

[M+Na]+

398.17986

189.3

[M-H]-

374.18336

192.9

[M+NH4]+

393.22446

199.0

[M+K]+

414.15380

187.5

[M+H-H2O]+

358.18790

179.6

[M+HCOO]-

420.18884

203.0

[M+CH3COO]-

434.20449

218.3

[M+Na-2H]-

396.16531

179.4

[M]+

375.19009

182.1

[M]-

375.19119

182.1

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

Jtp 2942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe