(5r)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-hydroxy-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (C12H17N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1([C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O)O

InChI

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

InChIKey

ORBOUIOGOOZAAW-RIRIVWPZSA-N

Compound name

(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-hydroxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[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	172.2
[M+Na]+	338.078118	175.0
[M-H]-	314.081624	171.3
[M+NH4]+	333.122723	181.1
[M+K]+	354.052058	175.5
[M+H-H2O]+	298.086160	160.9
[M+HCOO]-	360.087101	183.0
[M+CH3COO]-	374.102751	207.9
[M+Na-2H]-	336.063566	169.6
[M]+	315.08835142	182.3
[M]-	315.08944858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.096176

172.2

[M+Na]+

338.078118

175.0

[M-H]-

314.081624

171.3

[M+NH4]+

333.122723

181.1

[M+K]+

354.052058

175.5

[M+H-H2O]+

298.086160

160.9

[M+HCOO]-

360.087101

183.0

[M+CH3COO]-

374.102751

207.9

[M+Na-2H]-

336.063566

169.6

[M]+

315.08835142

182.3

[M]-

315.08944858

182.3

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

(5r)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-hydroxy-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe