CID 129902033

(1s,5s,7r)-3-benzhydryl-7-(1,4-diazepane-1-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

Structural Information

Molecular Formula
C30H31N3O4
SMILES
C1CNCCN(C1)C(=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/C30H31N3O4/c34-28(32-19-10-17-31-18-20-32)26-27-29(35)33(21-30(36-26,37-27)24-15-8-3-9-16-24)25(22-11-4-1-5-12-22)23-13-6-2-7-14-23/h1-9,11-16,25-27,31H,10,17-21H2/t26-,27+,30-/m1/s1
InChIKey
KHDHQKXZPVSIFD-HRHHFINDSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-7-(1,4-diazepane-1-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.23145 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.23873 220.5
[M+Na]+ 520.22067 221.5
[M-H]- 496.22417 230.3
[M+NH4]+ 515.26527 222.7
[M+K]+ 536.19461 220.3
[M+H-H2O]+ 480.22871 207.4
[M+HCOO]- 542.22965 225.3
[M+CH3COO]- 556.24530 224.3
[M+Na-2H]- 518.20612 217.2
[M]+ 497.23090 211.2
[M]- 497.23200 211.2
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.