Chembl3638282 (C14H20N6O8S)

Structural Information

Molecular Formula

SMILES

CN1C=NC(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C14H20N6O8S/c1-19-6-17-11(20(27)28)13(19)29-5-8(12(24)16-4-10(22)23)18-9(21)3-2-7(15)14(25)26/h6-8H,2-5,15H2,1H3,(H,16,24)(H,18,21)(H,22,23)(H,25,26)/t7-,8-/m0/s1

InChIKey

QEDRSXFCTUSQBY-YUMQZZPRSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(3-methyl-5-nitroimidazol-4-yl)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]+	433.113596	188.3
[M+Na]+	455.095538	187.2
[M-H]-	431.099044	185.8
[M+NH4]+	450.140143	214.7
[M+K]+	471.069478	182.4
[M+H-H2O]+	415.103580	184.0
[M+HCOO]-	477.104521	206.8
[M+CH3COO]-	491.120171	221.2
[M+Na-2H]-	453.080986	186.7
[M]+	432.10577142	186.5
[M]-	432.10686858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.113596

188.3

[M+Na]+

455.095538

187.2

[M-H]-

431.099044

185.8

[M+NH4]+

450.140143

214.7

[M+K]+

471.069478

182.4

[M+H-H2O]+

415.103580

184.0

[M+HCOO]-

477.104521

206.8

[M+CH3COO]-

491.120171

221.2

[M+Na-2H]-

453.080986

186.7

[M]+

432.10577142

186.5

[M]-

432.10686858

186.5

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

Chembl3638282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe