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]+ 248.20090 160.6
[M+Na]+ 270.18284 163.9
[M-H]- 246.18634 161.5
[M+NH4]+ 265.22744 180.4
[M+K]+ 286.15678 159.3
[M+H-H2O]+ 230.19088 152.1
[M+HCOO]- 292.19182 168.4
[M+CH3COO]- 306.20747 169.2
[M+Na-2H]- 268.16829 164.1
[M]+ 247.19307 151.8
[M]- 247.19417 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.