(5s,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-4-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]([C@@H]1[C@H]2C(C(=C(N2C1=O)C(=O)O)SCCN=CN)O)O

InChI

InChI=1S/C12H17N3O5S/c1-5(16)6-7-9(17)10(21-3-2-14-4-13)8(12(19)20)15(7)11(6)18/h4-7,9,16-17H,2-3H2,1H3,(H2,13,14)(H,19,20)/t5-,6-,7+,9?/m1/s1

InChIKey

BUEHHQVPWOWOQH-JBPTWFHOSA-N

Compound name

(5S,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-4-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	172.7
[M+Na]+	338.078118	175.4
[M-H]-	314.081624	172.0
[M+NH4]+	333.122723	179.9
[M+K]+	354.052058	175.9
[M+H-H2O]+	298.086160	160.0
[M+HCOO]-	360.087101	183.5
[M+CH3COO]-	374.102751	209.8
[M+Na-2H]-	336.063566	167.8
[M]+	315.08835142	182.6
[M]-	315.08944858	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.096176

172.7

[M+Na]+

338.078118

175.4

[M-H]-

314.081624

172.0

[M+NH4]+

333.122723

179.9

[M+K]+

354.052058

175.9

[M+H-H2O]+

298.086160

160.0

[M+HCOO]-

360.087101

183.5

[M+CH3COO]-

374.102751

209.8

[M+Na-2H]-

336.063566

167.8

[M]+

315.08835142

182.6

[M]-

315.08944858

182.6

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

(5s,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-4-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

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