CID 165413701

O2-benzhydryl o2'-benzyl o1'-methyl (1's,2s,5r,6s)-3,3-dimethyl-7-oxo-spiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopent-2-ene]-1',2,2'-tricarboxylate

Structural Information

Molecular Formula
C35H33NO7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@]3(C2=O)CC=C([C@@H]3C(=O)OC)C(=O)OCC4=CC=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI
InChI=1S/C35H33NO7S/c1-34(2)28(31(39)43-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24)36-32(40)35(33(36)44-34)20-19-25(26(35)30(38)41-3)29(37)42-21-22-13-7-4-8-14-22/h4-19,26-28,33H,20-21H2,1-3H3/t26-,28+,33-,35+/m1/s1
InChIKey
BNZNHWRLKXQLIO-XEHFRADHSA-N
Compound name
2-O-benzhydryl 2-O'-benzyl 1-O'-methyl (1'S,2S,5R,6S)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopent-2-ene]-1',2,2'-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.19775 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.20503 246.6
[M+Na]+ 634.18697 247.2
[M-H]- 610.19047 259.0
[M+NH4]+ 629.23157 248.5
[M+K]+ 650.16091 248.0
[M+H-H2O]+ 594.19501 232.9
[M+HCOO]- 656.19595 254.2
[M+CH3COO]- 670.21160 257.0
[M+Na-2H]- 632.17242 238.8
[M]+ 611.19720 260.8
[M]- 611.19830 260.8
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.