Nsc131122 (C17H22N4O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

InChIKey

OAWORKDPTSAMBZ-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-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]+	443.123116	194.1
[M+Na]+	465.105058	191.0
[M-H]-	441.108564	214.6
[M+NH4]+	460.149663	212.9
[M+K]+	481.078998	185.4
[M+H-H2O]+	425.113100	189.3
[M+HCOO]-	487.114041	206.5
[M+CH3COO]-	501.129691	223.5
[M+Na-2H]-	463.090506	191.8
[M]+	442.11529142	196.5
[M]-	442.11638858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.123116

194.1

[M+Na]+

465.105058

191.0

[M-H]-

441.108564

214.6

[M+NH4]+

460.149663

212.9

[M+K]+

481.078998

185.4

[M+H-H2O]+

425.113100

189.3

[M+HCOO]-

487.114041

206.5

[M+CH3COO]-

501.129691

223.5

[M+Na-2H]-

463.090506

191.8

[M]+

442.11529142

196.5

[M]-

442.11638858

196.5

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

Nsc131122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe