PubChemLite - Dtxsid801338050 (C16H15N4O3S3)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)C2=CSC(=N2)SC3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)O

InChI

InChI=1S/C16H14N4O3S3/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23/h2-6,11,14H,7,17H2,1H3/p+1/t11-,14-/m1/s1

InChIKey

PUUMVEONCSAXQQ-BXUZGUMPSA-O

Compound name

(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-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]+	408.03792	175.6
[M+Na]+	430.01986	180.1
[M-H]-	406.02336	178.3
[M+NH4]+	425.06446	177.6
[M+K]+	445.99380	170.6
[M+H-H2O]+	390.02790	164.2
[M+HCOO]-	452.02884	175.1
[M+CH3COO]-	466.04449	215.0
[M+Na-2H]-	428.00531	175.2
[M]+	407.03009	181.9
[M]-	407.03119	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.03792

175.6

[M+Na]+

430.01986

180.1

[M-H]-

406.02336

178.3

[M+NH4]+

425.06446

177.6

[M+K]+

445.99380

170.6

[M+H-H2O]+

390.02790

164.2

[M+HCOO]-

452.02884

175.1

[M+CH3COO]-

466.04449

215.0

[M+Na-2H]-

428.00531

175.2

[M]+

407.03009

181.9

[M]-

407.03119

181.9

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

Dtxsid801338050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe