PubChemLite - 1-guanidino-4-(n-phenylmethanesulfonyl-l-leucyl-l-prolylamino)butane (C23H38N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NS(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

InChIKey

DSVCYWOHJLRGMK-PMACEKPBSA-N

Compound name

(2S)-1-[(2S)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]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]+	495.27480	216.7
[M+Na]+	517.25674	213.6
[M-H]-	493.26024	220.0
[M+NH4]+	512.30134	222.1
[M+K]+	533.23068	211.3
[M+H-H2O]+	477.26478	206.7
[M+HCOO]-	539.26572	229.8
[M+CH3COO]-	553.28137	251.2
[M+Na-2H]-	515.24219	212.2
[M]+	494.26697	214.6
[M]-	494.26807	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.27480

216.7

[M+Na]+

517.25674

213.6

[M-H]-

493.26024

220.0

[M+NH4]+

512.30134

222.1

[M+K]+

533.23068

211.3

[M+H-H2O]+

477.26478

206.7

[M+HCOO]-

539.26572

229.8

[M+CH3COO]-

553.28137

251.2

[M+Na-2H]-

515.24219

212.2

[M]+

494.26697

214.6

[M]-

494.26807

214.6

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

1-guanidino-4-(n-phenylmethanesulfonyl-l-leucyl-l-prolylamino)butane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe