PubChemLite - (6r-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C12H13N5O5S2)

Structural Information

Molecular Formula

SMILES

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O

InChI

InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m1/s1

InChIKey

YTUNICCSPPTMJY-GPXNAGAYSA-N

Compound name

(6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-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]+	372.04308	177.8
[M+Na]+	394.02502	183.4
[M-H]-	370.02852	175.6
[M+NH4]+	389.06962	177.6
[M+K]+	409.99896	180.1
[M+H-H2O]+	354.03306	163.2
[M+HCOO]-	416.03400	179.3
[M+CH3COO]-	430.04965	215.7
[M+Na-2H]-	392.01047	174.9
[M]+	371.03525	186.8
[M]-	371.03635	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.04308

177.8

[M+Na]+

394.02502

183.4

[M-H]-

370.02852

175.6

[M+NH4]+

389.06962

177.6

[M+K]+

409.99896

180.1

[M+H-H2O]+

354.03306

163.2

[M+HCOO]-

416.03400

179.3

[M+CH3COO]-

430.04965

215.7

[M+Na-2H]-

392.01047

174.9

[M]+

371.03525

186.8

[M]-

371.03635

186.8

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

(6r-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe