Schembl49716 (C12H15N5O9S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](C(=O)N1OS(=O)(=O)O)NC(=O)C(=NOCC(=O)O)C2=CSC(=N2)N)C

InChI

InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/t8-/m1/s1

InChIKey

VAMSVIZLXJOLHZ-MRVPVSSYSA-N

Compound name

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic 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]+	438.038406	192.0
[M+Na]+	460.020348	190.4
[M-H]-	436.023854	191.7
[M+NH4]+	455.064953	192.2
[M+K]+	475.994288	192.8
[M+H-H2O]+	420.028390	177.8
[M+HCOO]-	482.029331	197.9
[M+CH3COO]-	496.044981	228.0
[M+Na-2H]-	458.005796	191.3
[M]+	437.03058142	203.8
[M]-	437.03167858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.038406

192.0

[M+Na]+

460.020348

190.4

[M-H]-

436.023854

191.7

[M+NH4]+

455.064953

192.2

[M+K]+

475.994288

192.8

[M+H-H2O]+

420.028390

177.8

[M+HCOO]-

482.029331

197.9

[M+CH3COO]-

496.044981

228.0

[M+Na-2H]-

458.005796

191.3

[M]+

437.03058142

203.8

[M]-

437.03167858

203.8

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

Schembl49716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe