CID 3054741

71697-05-7

Structural Information

Molecular Formula
C18H23NO2
SMILES
C[C@H]1[C@H]2C(=O)C3=C([C@@]1(CCN2CC4CC4)C)C=C(C=C3)O
InChI
InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16-,18+/m0/s1
InChIKey
HQBZLVPZOGIAIQ-SDDDUWNISA-N
Compound name
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

110
References

1428
Patents

285.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 172.4
[M+Na]+ 308.16210 181.8
[M-H]- 284.16560 176.8
[M+NH4]+ 303.20670 186.3
[M+K]+ 324.13604 176.2
[M+H-H2O]+ 268.17014 165.1
[M+HCOO]- 330.17108 184.7
[M+CH3COO]- 344.18673 182.2
[M+Na-2H]- 306.14755 175.8
[M]+ 285.17233 173.2
[M]- 285.17343 173.2
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