823202-99-9 (C19H29N5O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CCN)C(=O)N[C@@H](CCN)C(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C19H29N5O3/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27)/t15-,16-/m0/s1

InChIKey

CTUFKZFWHRPQEC-HOTGVXAUSA-N

Compound name

(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)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]+	376.234326	190.3
[M+Na]+	398.216268	189.4
[M-H]-	374.219774	193.3
[M+NH4]+	393.260873	200.0
[M+K]+	414.190208	187.0
[M+H-H2O]+	358.224310	180.3
[M+HCOO]-	420.225251	209.7
[M+CH3COO]-	434.240901	226.5
[M+Na-2H]-	396.201716	186.6
[M]+	375.22650142	184.6
[M]-	375.22759858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.234326

190.3

[M+Na]+

398.216268

189.4

[M-H]-

374.219774

193.3

[M+NH4]+

393.260873

200.0

[M+K]+

414.190208

187.0

[M+H-H2O]+

358.224310

180.3

[M+HCOO]-

420.225251

209.7

[M+CH3COO]-

434.240901

226.5

[M+Na-2H]-

396.201716

186.6

[M]+

375.22650142

184.6

[M]-

375.22759858

184.6

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

823202-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe