CID 129901932

(1s,4s,5s,7r)-3,4-dibenzyl-2-oxo-n-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

Structural Information

Molecular Formula
C23H22N2O4
SMILES
C#CCNC(=O)[C@H]1[C@H]2C(=O)N([C@H]([C@H](O2)O1)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C23H22N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h1,3-12,18-20,23H,13-15H2,(H,24,26)/t18-,19+,20-,23-/m0/s1
InChIKey
QIIIZTQXMHEZFL-SRYPRDQNSA-N
Compound name
(1S,4S,5S,7R)-3,4-dibenzyl-2-oxo-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

390.15796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 193.7
[M+Na]+ 413.14718 201.8
[M-H]- 389.15068 198.2
[M+NH4]+ 408.19178 201.9
[M+K]+ 429.12112 194.3
[M+H-H2O]+ 373.15522 178.3
[M+HCOO]- 435.15616 203.4
[M+CH3COO]- 449.17181 200.5
[M+Na-2H]- 411.13263 193.1
[M]+ 390.15741 188.5
[M]- 390.15851 188.5
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.