CID 441133

Carbapenem-3-carboxylic acid

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1C=C(N2[C@H]1CC2=O)C(=O)O
InChI
InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1
InChIKey
BSIMZHVOQZIAOY-SCSAIBSYSA-N
Compound name
(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

8880
Patents

153.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 126.0
[M+Na]+ 176.03181 133.6
[M-H]- 152.03531 128.4
[M+NH4]+ 171.07641 141.5
[M+K]+ 192.00575 135.2
[M+H-H2O]+ 136.03985 116.3
[M+HCOO]- 198.04079 145.7
[M+CH3COO]- 212.05644 176.5
[M+Na-2H]- 174.01726 130.2
[M]+ 153.04204 134.6
[M]- 153.04314 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe