(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (C14H15N5O6S2)

Structural Information

Molecular Formula

SMILES

C=CC1(CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)O

InChI

InChI=1S/C14H15N5O6S2/c1-2-14(24)4-27-11-7(10(21)19(11)8(14)12(22)23)17-9(20)6(18-25)5-3-26-13(15)16-5/h2-3,7-8,11,24-25H,1,4H2,(H2,15,16)(H,17,20)(H,22,23)/b18-6-/t7-,8?,11-,14?/m1/s1

InChIKey

OQZSWQRWYJFGKU-AHUHRZPYSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-3-hydroxy-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]+	414.053676	189.0
[M+Na]+	436.035618	188.2
[M-H]-	412.039124	187.8
[M+NH4]+	431.080223	191.3
[M+K]+	452.009558	187.9
[M+H-H2O]+	396.043660	175.9
[M+HCOO]-	458.044601	191.2
[M+CH3COO]-	472.060251	225.5
[M+Na-2H]-	434.021066	186.3
[M]+	413.04585142	195.1
[M]-	413.04694858	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.053676

189.0

[M+Na]+

436.035618

188.2

[M-H]-

412.039124

187.8

[M+NH4]+

431.080223

191.3

[M+K]+

452.009558

187.9

[M+H-H2O]+

396.043660

175.9

[M+HCOO]-

458.044601

191.2

[M+CH3COO]-

472.060251

225.5

[M+Na-2H]-

434.021066

186.3

[M]+

413.04585142

195.1

[M]-

413.04694858

195.1

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

(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe