(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1r)-1-hydroxyethyl]-1-oxido-7-oxo-1-azoniabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (C12H17N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@H]2CC(=C([N+]2(C1=O)[O-])C(=O)O)SCCN=CN)O

InChI

InChI=1S/C12H17N3O5S/c1-6(16)9-7-4-8(21-3-2-14-5-13)10(12(18)19)15(7,20)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-,15?/m1/s1

InChIKey

ZPSUZUWPBCJYDM-VCNGAVBTSA-N

Compound name

(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-1-oxido-7-oxo-1-azoniabicyclo[3.2.0]hept-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]+	316.096176	166.9
[M+Na]+	338.078118	169.2
[M-H]-	314.081624	166.0
[M+NH4]+	333.122723	175.7
[M+K]+	354.052058	164.5
[M+H-H2O]+	298.086160	160.1
[M+HCOO]-	360.087101	178.2
[M+CH3COO]-	374.102751	198.6
[M+Na-2H]-	336.063566	167.1
[M]+	315.08835142	173.7
[M]-	315.08944858	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.096176

166.9

[M+Na]+

338.078118

169.2

[M-H]-

314.081624

166.0

[M+NH4]+

333.122723

175.7

[M+K]+

354.052058

164.5

[M+H-H2O]+

298.086160

160.1

[M+HCOO]-

360.087101

178.2

[M+CH3COO]-

374.102751

198.6

[M+Na-2H]-

336.063566

167.1

[M]+

315.08835142

173.7

[M]-

315.08944858

173.7

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

(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1r)-1-hydroxyethyl]-1-oxido-7-oxo-1-azoniabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe