CID 54721268

(6r,7r)-benzhydryl 3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Structural Information

Molecular Formula
C28H24N2O5S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1
InChIKey
HJINVAQLVZRFTL-YIXXDRMTSA-N
Compound name
benzhydryl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

500.1406 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.14788 214.7
[M+Na]+ 523.12982 214.7
[M-H]- 499.13332 222.6
[M+NH4]+ 518.17442 212.2
[M+K]+ 539.10376 213.5
[M+H-H2O]+ 483.13786 196.5
[M+HCOO]- 545.13880 223.1
[M+CH3COO]- 559.15445 241.0
[M+Na-2H]- 521.11527 212.5
[M]+ 500.14005 222.7
[M]- 500.14115 222.7
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