PubChemLite - 2-[2-ethanesulfonylamino-3-(1h-indol-3-yl)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamim idoyl-benzylamide) (C26H33N7O5S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1

InChIKey

FJGWLOKDOKYXMU-FCHUYYIVSA-N

Compound name

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide

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]+	556.23368	223.6
[M+Na]+	578.21562	221.3
[M-H]-	554.21912	226.3
[M+NH4]+	573.26022	225.6
[M+K]+	594.18956	218.7
[M+H-H2O]+	538.22366	214.3
[M+HCOO]-	600.22460	236.9
[M+CH3COO]-	614.24025	262.8
[M+Na-2H]-	576.20107	223.8
[M]+	555.22585	222.0
[M]-	555.22695	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.23368

223.6

[M+Na]+

578.21562

221.3

[M-H]-

554.21912

226.3

[M+NH4]+

573.26022

225.6

[M+K]+

594.18956

218.7

[M+H-H2O]+

538.22366

214.3

[M+HCOO]-

600.22460

236.9

[M+CH3COO]-

614.24025

262.8

[M+Na-2H]-

576.20107

223.8

[M]+

555.22585

222.0

[M]-

555.22695

222.0

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

2-[2-ethanesulfonylamino-3-(1h-indol-3-yl)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamim idoyl-benzylamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe