Ns00117694 (C17H22BrN3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CBr)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C17H22BrN3O6S/c18-7-10-3-1-2-4-13(10)28-9-12(16(25)20-8-15(23)24)21-14(22)6-5-11(19)17(26)27/h1-4,11-12H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

InChIKey

TVXIENVEPKSGFZ-UHFFFAOYSA-N

Compound name

2-amino-5-[[3-[2-(bromomethyl)phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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]+	476.048536	191.2
[M+Na]+	498.030478	193.1
[M-H]-	474.033984	191.8
[M+NH4]+	493.075083	199.3
[M+K]+	514.004418	181.0
[M+H-H2O]+	458.038520	186.5
[M+HCOO]-	520.039461	200.3
[M+CH3COO]-	534.055111	231.0
[M+Na-2H]-	496.015926	187.5
[M]+	475.04071142	208.6
[M]-	475.04180858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.048536

191.2

[M+Na]+

498.030478

193.1

[M-H]-

474.033984

191.8

[M+NH4]+

493.075083

199.3

[M+K]+

514.004418

181.0

[M+H-H2O]+

458.038520

186.5

[M+HCOO]-

520.039461

200.3

[M+CH3COO]-

534.055111

231.0

[M+Na-2H]-

496.015926

187.5

[M]+

475.04071142

208.6

[M]-

475.04180858

208.6

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

Ns00117694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe