CID 170455325

(6r,7r)-7-amino-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)O)/C2=O
InChI
InChI=1S/C16H20N4O4S/c17-11-14(22)20-12(16(23)24)9(7-25-15(11)20)5-8-2-4-19(13(8)21)10-1-3-18-6-10/h5,10-11,15,18H,1-4,6-7,17H2,(H,23,24)/b8-5+/t10-,11-,15-/m1/s1
InChIKey
NZHAFBJTKGWEQY-MICFSVJYSA-N
Compound name
(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1205 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.127776 183.0
[M+Na]+ 387.109718 185.2
[M-H]- 363.113224 185.7
[M+NH4]+ 382.154323 187.7
[M+K]+ 403.083658 183.6
[M+H-H2O]+ 347.117760 170.6
[M+HCOO]- 409.118701 187.9
[M+CH3COO]- 423.134351 213.4
[M+Na-2H]- 385.095166 174.1
[M]+ 364.11995142 185.4
[M]- 364.12104858 185.4
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.