CID 6918217

Sanfetrinem cilexetil

Structural Information

Molecular Formula
C23H33NO8
SMILES
C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)OC(C)OC(=O)OC4CCCCC4)OC)O
InChI
InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15+,16+,17-,19-/m1/s1
InChIKey
QFEICXCLIGZEJB-IRVPUMQPSA-N
Compound name
1-cyclohexyloxycarbonyloxyethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

123
Patents

451.2206 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.22788 210.0
[M+Na]+ 474.20982 209.8
[M+NH4]+ 469.25442 209.3
[M+K]+ 490.18376 211.6
[M-H]- 450.21332 205.4
[M+Na-2H]- 472.19527 203.0
[M]+ 451.22005 206.7
[M]- 451.22115 206.7
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