CID 3070234

86063-67-4

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC([C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@@H]3CCNC3)O
InChI
InChI=1S/C13H18N2O4S/c1-6(16)10-8-4-9(20-7-2-3-14-5-7)11(13(18)19)15(8)12(10)17/h6-8,10,14,16H,2-5H2,1H3,(H,18,19)/t6?,7-,8+,10+/m1/s1
InChIKey
BDOFXGSQITZDDB-JEEOTMLNSA-N
Compound name
(5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]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

298.09872 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 167.0
[M+Na]+ 321.08794 170.2
[M-H]- 297.09144 167.7
[M+NH4]+ 316.13254 175.8
[M+K]+ 337.06188 170.0
[M+H-H2O]+ 281.09598 156.3
[M+HCOO]- 343.09692 173.7
[M+CH3COO]- 357.11257 198.1
[M+Na-2H]- 319.07339 160.1
[M]+ 298.09817 174.1
[M]- 298.09927 174.1
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.