CID 71301094

1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-((dimethylamino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5r-(3(3s*,5s*),5-alpha,6-alpha(r*)))-

Structural Information

Molecular Formula
C16H23N3O5S
SMILES
CC([C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3C[C@H](NC3)C(=O)N(C)C)O
InChI
InChI=1S/C16H23N3O5S/c1-7(20)12-10-5-11(13(16(23)24)19(10)15(12)22)25-8-4-9(17-6-8)14(21)18(2)3/h7-10,12,17,20H,4-6H2,1-3H3,(H,23,24)/t7?,8-,9-,10-,12-/m0/s1
InChIKey
JFIIZMWQVYJEAL-INBPEXDHSA-N
Compound name
(5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-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

369.13583 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14311 188.7
[M+Na]+ 392.12505 189.3
[M-H]- 368.12855 190.3
[M+NH4]+ 387.16965 194.5
[M+K]+ 408.09899 190.9
[M+H-H2O]+ 352.13309 177.0
[M+HCOO]- 414.13403 194.6
[M+CH3COO]- 428.14968 217.8
[M+Na-2H]- 390.11050 179.0
[M]+ 369.13528 197.3
[M]- 369.13638 197.3
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.