CID 129904071

(1s,5s,7r)-3-benzhydryl-n-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

Structural Information

Molecular Formula
C31H32N2O4
SMILES
C1CCC(CC1)NC(=O)[C@H]2[C@H]3C(=O)N(C[C@](O3)(O2)C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H32N2O4/c34-29(32-25-19-11-4-12-20-25)27-28-30(35)33(21-31(36-27,37-28)24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,32,34)/t27-,28+,31-/m1/s1
InChIKey
APQIQXLLNBLHCT-CKIYMEHHSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2362 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.24348 218.1
[M+Na]+ 519.22542 217.9
[M-H]- 495.22892 230.2
[M+NH4]+ 514.27002 223.2
[M+K]+ 535.19936 214.8
[M+H-H2O]+ 479.23346 205.4
[M+HCOO]- 541.23440 227.1
[M+CH3COO]- 555.25005 223.0
[M+Na-2H]- 517.21087 216.1
[M]+ 496.23565 211.5
[M]- 496.23675 211.5
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

No patent data available for this compound.