CID 139596374

Selagoline

Structural Information

Molecular Formula
C16H25NO
SMILES
CC1=C[C@H]2C[C@H]([C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4)O
InChI
InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h8,12-15,18H,2-7,9-10H2,1H3/t12-,13+,14+,15+,16+/m0/s1
InChIKey
ODKOKIUKHXCUOB-UYJHQMFVSA-N
Compound name
(1R,2R,10S,11R,13R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-14-en-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.19362 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.200896 160.6
[M+Na]+ 270.182838 163.9
[M-H]- 246.186344 161.5
[M+NH4]+ 265.227443 180.4
[M+K]+ 286.156778 159.3
[M+H-H2O]+ 230.190880 152.1
[M+HCOO]- 292.191821 168.4
[M+CH3COO]- 306.207471 169.2
[M+Na-2H]- 268.168286 164.1
[M]+ 247.19307142 151.8
[M]- 247.19416858 151.8
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

No patent data available for this compound.