CID 165413700

O2-benzhydryl o1'-benzyl (2s,5r,5's,6s)-5'-benzoyl-3,3-dimethyl-7-oxo-spiro[4-thia-1-azabicyclo[3.2.0]heptane-6,4'-cyclopentene]-1',2-dicarboxylate

Structural Information

Molecular Formula
C40H35NO6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@]3(C2=O)CC=C([C@@H]3C(=O)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)C(=O)OC(C6=CC=CC=C6)C7=CC=CC=C7)C
InChI
InChI=1S/C40H35NO6S/c1-39(2)34(36(44)47-33(28-19-11-5-12-20-28)29-21-13-6-14-22-29)41-37(45)40(38(41)48-39)24-23-30(31(40)32(42)27-17-9-4-10-18-27)35(43)46-25-26-15-7-3-8-16-26/h3-23,31,33-34,38H,24-25H2,1-2H3/t31-,34+,38-,40+/m1/s1
InChIKey
RETCIVRUZRGWPU-RJXZPQPKSA-N
Compound name
2-O-benzhydryl 1-O'-benzyl (2S,5R,5'S,6S)-5'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,4'-cyclopentene]-1',2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.2185 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.22578 258.5
[M+Na]+ 680.20772 258.7
[M-H]- 656.21122 273.2
[M+NH4]+ 675.25232 258.0
[M+K]+ 696.18166 258.1
[M+H-H2O]+ 640.21576 242.8
[M+HCOO]- 702.21670 265.5
[M+CH3COO]- 716.23235 261.7
[M+Na-2H]- 678.19317 249.7
[M]+ 657.21795 269.9
[M]- 657.21905 269.9
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

No patent data available for this compound.