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]+ 298.180156 171.4
[M+Na]+ 320.162098 176.8
[M-H]- 296.165604 173.6
[M+NH4]+ 315.206703 189.0
[M+K]+ 336.136038 170.6
[M+H-H2O]+ 280.170140 162.5
[M+HCOO]- 342.171081 181.5
[M+CH3COO]- 356.186731 180.1
[M+Na-2H]- 318.147546 174.6
[M]+ 297.17233142 165.2
[M]- 297.17342858 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.