CID 22844212

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

Structural Information

Molecular Formula
C9H11NO4S
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S)O
InChI
InChI=1S/C9H11NO4S/c1-3(11)6-4-2-5(15)7(9(13)14)10(4)8(6)12/h3-4,6,11,15H,2H2,1H3,(H,13,14)/t3-,4-,6-/m1/s1
InChIKey
ZRRQRRURVPMNHB-ZMIZWQJLSA-N
Compound name
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-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

229.04088 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 146.4
[M+Na]+ 252.030098 152.6
[M-H]- 228.033604 147.2
[M+NH4]+ 247.074703 158.6
[M+K]+ 268.004038 153.5
[M+H-H2O]+ 212.038140 136.3
[M+HCOO]- 274.039081 157.3
[M+CH3COO]- 288.054731 189.1
[M+Na-2H]- 250.015546 143.6
[M]+ 229.04033142 157.4
[M]- 229.04142858 157.4
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.