(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C15H16N4O6S2)

Structural Information

Molecular Formula

SMILES

C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(CCC(=O)O)C3=CSC(=N3)N)C(=O)O

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/h3,5-6,10,13H,1-2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/t6?,10-,13-/m1/s1

InChIKey

WQPQKGKSRQGUAX-IFEDUNNLSA-N

Compound name

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybutanoyl]amino]-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]+	413.058396	189.3
[M+Na]+	435.040338	188.0
[M-H]-	411.043844	188.4
[M+NH4]+	430.084943	190.0
[M+K]+	451.014278	188.2
[M+H-H2O]+	395.048380	174.8
[M+HCOO]-	457.049321	190.9
[M+CH3COO]-	471.064971	223.7
[M+Na-2H]-	433.025786	183.8
[M]+	412.05057142	197.1
[M]-	412.05166858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.058396

189.3

[M+Na]+

435.040338

188.0

[M-H]-

411.043844

188.4

[M+NH4]+

430.084943

190.0

[M+K]+

451.014278

188.2

[M+H-H2O]+

395.048380

174.8

[M+HCOO]-

457.049321

190.9

[M+CH3COO]-

471.064971

223.7

[M+Na-2H]-

433.025786

183.8

[M]+

412.05057142

197.1

[M]-

412.05166858

197.1

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

(6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybutanoyl]amino]-8-oxo-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