Schembl14871897 (C15H16N4O6S2)

Structural Information

Molecular Formula

SMILES

C1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N

InChI

InChI=1S/C15H16N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,5,8,10,13H,2-4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t8?,10-,13-/m1/s1

InChIKey

ALXHIHKBSIFWBQ-LWHAQEPWSA-N

Compound name

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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]+	413.058396	189.7
[M+Na]+	435.040338	187.9
[M-H]-	411.043844	188.5
[M+NH4]+	430.084943	190.4
[M+K]+	451.014278	187.7
[M+H-H2O]+	395.048380	175.5
[M+HCOO]-	457.049321	190.2
[M+CH3COO]-	471.064971	222.9
[M+Na-2H]-	433.025786	183.5
[M]+	412.05057142	195.6
[M]-	412.05166858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.058396

189.7

[M+Na]+

435.040338

187.9

[M-H]-

411.043844

188.5

[M+NH4]+

430.084943

190.4

[M+K]+

451.014278

187.7

[M+H-H2O]+

395.048380

175.5

[M+HCOO]-

457.049321

190.2

[M+CH3COO]-

471.064971

222.9

[M+Na-2H]-

433.025786

183.5

[M]+

412.05057142

195.6

[M]-

412.05166858

195.6

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

Schembl14871897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe