CID 76969195

Oxapadolum

Structural Information

Molecular Formula
C17H14N2O2
SMILES
C1[C@@H]2CO[C@@](O2)(C3=NC4=CC=CC=C4N31)C5=CC=CC=C5
InChI
InChI=1S/C17H14N2O2/c1-2-6-12(7-3-1)17-16-18-14-8-4-5-9-15(14)19(16)10-13(21-17)11-20-17/h1-9,13H,10-11H2/t13-,17+/m1/s1
InChIKey
LCXASZQUGJCXBG-DYVFJYSZSA-N
Compound name
(1S,12R)-1-phenyl-14,15-dioxa-3,10-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

587
Patents

278.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.112806 157.9
[M+Na]+ 301.094748 168.7
[M-H]- 277.098254 165.2
[M+NH4]+ 296.139353 177.5
[M+K]+ 317.068688 165.5
[M+H-H2O]+ 261.102790 149.9
[M+HCOO]- 323.103731 175.0
[M+CH3COO]- 337.119381 170.7
[M+Na-2H]- 299.080196 165.6
[M]+ 278.10498142 161.0
[M]- 278.10607858 161.0
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

patents stripe