CID 170454842

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

Structural Information

Molecular Formula
C12H17N3O5S
SMILES
C1[C@@H]2[C@H](C(=O)N2C(=C1SCCN=CN)C(=O)O)[C@@H](CO)O
InChI
InChI=1S/C12H17N3O5S/c13-5-14-1-2-21-8-3-6-9(7(17)4-16)11(18)15(6)10(8)12(19)20/h5-7,9,16-17H,1-4H2,(H2,13,14)(H,19,20)/t6-,7-,9+/m1/s1
InChIKey
IWHVJOIXWQEMKO-BHNWBGBOSA-N
Compound name
(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1,2-dihydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0889 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.096176 171.8
[M+Na]+ 338.078118 173.8
[M-H]- 314.081624 170.8
[M+NH4]+ 333.122723 178.8
[M+K]+ 354.052058 174.3
[M+H-H2O]+ 298.086160 158.8
[M+HCOO]- 360.087101 182.8
[M+CH3COO]- 374.102751 208.4
[M+Na-2H]- 336.063566 167.6
[M]+ 315.08835142 181.4
[M]- 315.08944858 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.