CID 5493348

26989-32-2

Structural Information

Molecular Formula
C19H23NO2
SMILES
C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
InChI
InChI=1S/C19H23NO2/c1-2-8-20-9-7-19-12-15(22)5-6-16(19)18(20)10-13-3-4-14(21)11-17(13)19/h2-4,11,16,18,21H,1,5-10,12H2/t16-,18+,19-/m0/s1
InChIKey
XXJGKEKTYNBRRE-UHOSZYNNSA-N
Compound name
(1S,9R,10R)-4-hydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17288 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 171.4
[M+Na]+ 320.16210 176.8
[M-H]- 296.16560 173.6
[M+NH4]+ 315.20670 189.0
[M+K]+ 336.13604 170.6
[M+H-H2O]+ 280.17014 162.5
[M+HCOO]- 342.17108 181.5
[M+CH3COO]- 356.18673 180.1
[M+Na-2H]- 318.14755 174.6
[M]+ 297.17233 165.2
[M]- 297.17343 165.2
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.