Ns00117359 (C18H24N4O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1

InChIKey

FWZNSHPWXZCIRD-KBPBESRZSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-nitrophenyl)ethylsulfanyl]-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]+	457.138746	198.4
[M+Na]+	479.120688	221.9
[M-H]-	455.124194	217.8
[M+NH4]+	474.165293	216.4
[M+K]+	495.094628	189.1
[M+H-H2O]+	439.128730	193.4
[M+HCOO]-	501.129671	209.7
[M+CH3COO]-	515.145321	226.4
[M+Na-2H]-	477.106136	195.6
[M]+	456.13092142	200.1
[M]-	456.13201858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.138746

198.4

[M+Na]+

479.120688

221.9

[M-H]-

455.124194

217.8

[M+NH4]+

474.165293

216.4

[M+K]+

495.094628

189.1

[M+H-H2O]+

439.128730

193.4

[M+HCOO]-

501.129671

209.7

[M+CH3COO]-

515.145321

226.4

[M+Na-2H]-

477.106136

195.6

[M]+

456.13092142

200.1

[M]-

456.13201858

200.1

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

Ns00117359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe