PubChemLite - D-leucyl-n-(4-carbamimidoylbenzyl)-l-prolinamide (C19H29N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)N

InChI

InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1

InChIKey

XFNMDMGNNKIXBT-CVEARBPZSA-N

Compound name

(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]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]+	360.23940	189.7
[M+Na]+	382.22134	189.6
[M-H]-	358.22484	193.3
[M+NH4]+	377.26594	200.4
[M+K]+	398.19528	187.3
[M+H-H2O]+	342.22938	180.5
[M+HCOO]-	404.23032	207.9
[M+CH3COO]-	418.24597	227.2
[M+Na-2H]-	380.20679	183.8
[M]+	359.23157	182.5
[M]-	359.23267	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.23940

189.7

[M+Na]+

382.22134

189.6

[M-H]-

358.22484

193.3

[M+NH4]+

377.26594

200.4

[M+K]+

398.19528

187.3

[M+H-H2O]+

342.22938

180.5

[M+HCOO]-

404.23032

207.9

[M+CH3COO]-

418.24597

227.2

[M+Na-2H]-

380.20679

183.8

[M]+

359.23157

182.5

[M]-

359.23267

182.5

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

D-leucyl-n-(4-carbamimidoylbenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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