PubChemLite - Skf 88070 (C17H20N10O8S4)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4CCNS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C17H20N10O8S4/c1-35-23-9(8-6-37-16(18)20-8)12(28)21-10-13(29)27-11(15(30)31)7(4-36-14(10)27)5-38-17-22-24-25-26(17)3-2-19-39(32,33)34/h6,10,14,19H,2-5H2,1H3,(H2,18,20)(H,21,28)(H,30,31)(H,32,33,34)/b23-9-/t10-,14-/m1/s1

InChIKey

ARWJIPOQKKRGCN-UPRLUYEASA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[2-(sulfoamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-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]+	621.04213	218.9
[M+Na]+	643.02407	215.8
[M-H]-	619.02757	216.1
[M+NH4]+	638.06867	208.9
[M+K]+	658.99801	213.1
[M+H-H2O]+	603.03211	206.2
[M+HCOO]-	665.03305	212.2
[M+CH3COO]-	679.04870	258.1
[M+Na-2H]-	641.00952	232.4
[M]+	620.03430	258.0
[M]-	620.03540	258.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.04213

218.9

[M+Na]+

643.02407

215.8

[M-H]-

619.02757

216.1

[M+NH4]+

638.06867

208.9

[M+K]+

658.99801

213.1

[M+H-H2O]+

603.03211

206.2

[M+HCOO]-

665.03305

212.2

[M+CH3COO]-

679.04870

258.1

[M+Na-2H]-

641.00952

232.4

[M]+

620.03430

258.0

[M]-

620.03540

258.0

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

Skf 88070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe