Chembl461352 (C13H13N5O5S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(\C1=CN=C(S1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O

InChI

InChI=1S/C13H13N5O5S2/c1-23-17-7(6-4-15-13(14)25-6)9(19)16-8-10(20)18-5(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7+/t8-,11-/m1/s1

InChIKey

JYMYFOQORDMWJK-KPLGQKMUSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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]+	384.043076	181.0
[M+Na]+	406.025018	181.6
[M-H]-	382.028524	183.2
[M+NH4]+	401.069623	184.3
[M+K]+	421.998958	182.2
[M+H-H2O]+	366.033060	165.8
[M+HCOO]-	428.034001	187.8
[M+CH3COO]-	442.049651	223.4
[M+Na-2H]-	404.010466	178.3
[M]+	383.03525142	190.0
[M]-	383.03634858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.043076

181.0

[M+Na]+

406.025018

181.6

[M-H]-

382.028524

183.2

[M+NH4]+

401.069623

184.3

[M+K]+

421.998958

182.2

[M+H-H2O]+

366.033060

165.8

[M+HCOO]-

428.034001

187.8

[M+CH3COO]-

442.049651

223.4

[M+Na-2H]-

404.010466

178.3

[M]+

383.03525142

190.0

[M]-

383.03634858

190.0

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

Chembl461352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe