CID 11050121

92096-37-2

Structural Information

Molecular Formula
C29H26N2O7S2
SMILES
CS(=O)(=O)OC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H26N2O7S2/c1-40(35,36)38-22-18-39-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m1/s1
InChIKey
NWRAKIYILKAIFB-UFHPHHKVSA-N
Compound name
benzhydryl (6R,7R)-3-methylsulfonyloxy-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

25
Patents

578.11816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.12544 218.5
[M+Na]+ 601.10738 224.5
[M+NH4]+ 596.15198 218.8
[M+K]+ 617.08132 218.5
[M-H]- 577.11088 220.4
[M+Na-2H]- 599.09283 224.0
[M]+ 578.11761 219.4
[M]- 578.11871 219.4
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

patents stripe