CID 129903856

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

Structural Information

Molecular Formula
C28H24N2O4
SMILES
C#CCNC(=O)[C@H]1[C@H]2C(=O)N(C[C@](O2)(O1)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H24N2O4/c1-2-18-29-26(31)24-25-27(32)30(19-28(33-24,34-25)22-16-10-5-11-17-22)23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h1,3-17,23-25H,18-19H2,(H,29,31)/t24-,25+,28-/m1/s1
InChIKey
CTNGDCQZJDJSEF-CERRFVOPSA-N
Compound name
(1S,5S,7R)-3-benzhydryl-2-oxo-5-phenyl-N-prop-2-ynyl-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

452.1736 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18088 213.4
[M+Na]+ 475.16282 221.0
[M-H]- 451.16632 219.7
[M+NH4]+ 470.20742 219.9
[M+K]+ 491.13676 211.5
[M+H-H2O]+ 435.17086 196.4
[M+HCOO]- 497.17180 221.4
[M+CH3COO]- 511.18745 218.6
[M+Na-2H]- 473.14827 212.1
[M]+ 452.17305 206.4
[M]- 452.17415 206.4
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

No patent data available for this compound.