Ns00117158 (C19H24N4O10S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/t12-,13-,14?/m0/s1

InChIKey

TUKINTUYICBBAJ-RFHHWMCGSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[1-carboxy-2-(4-nitrophenyl)ethyl]sulfanyl-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]+	501.128576	212.9
[M+Na]+	523.110518	221.6
[M-H]-	499.114024	221.8
[M+NH4]+	518.155123	219.4
[M+K]+	539.084458	214.5
[M+H-H2O]+	483.118560	205.1
[M+HCOO]-	545.119501	204.1
[M+CH3COO]-	559.135151	232.7
[M+Na-2H]-	521.095966	203.6
[M]+	500.12075142	200.2
[M]-	500.12184858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.128576

212.9

[M+Na]+

523.110518

221.6

[M-H]-

499.114024

221.8

[M+NH4]+

518.155123

219.4

[M+K]+

539.084458

214.5

[M+H-H2O]+

483.118560

205.1

[M+HCOO]-

545.119501

204.1

[M+CH3COO]-

559.135151

232.7

[M+Na-2H]-

521.095966

203.6

[M]+

500.12075142

200.2

[M]-

500.12184858

200.2

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

Ns00117158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe