CID 9842110

Diphenylmethyl (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Structural Information

Molecular Formula
C20H18N2O3S
SMILES
C1C=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19-/m1/s1
InChIKey
NYYBPASOTOAXQW-VQIMIIECSA-N
Compound name
benzhydryl (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

366.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.111096 181.1
[M+Na]+ 389.093038 184.2
[M-H]- 365.096544 188.0
[M+NH4]+ 384.137643 185.5
[M+K]+ 405.066978 183.0
[M+H-H2O]+ 349.101080 165.1
[M+HCOO]- 411.102021 192.6
[M+CH3COO]- 425.117671 218.5
[M+Na-2H]- 387.078486 180.7
[M]+ 366.10327142 188.7
[M]- 366.10436858 188.7
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