CID 3036246

(2r,6r,11r)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propen-1-yl)-2,6-methano-3-benzazocin-8-ol

Structural Information

Molecular Formula
C17H23NO
SMILES
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C)C)C=C(C=C3)O
InChI
InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m0/s1
InChIKey
LGQCVMYAEFTEFN-JCURWCKSSA-N
Compound name
(1R,9R,13R)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

410
References

238
Patents

257.17798 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.185256 162.4
[M+Na]+ 280.167198 169.9
[M-H]- 256.170704 163.0
[M+NH4]+ 275.211803 182.5
[M+K]+ 296.141138 164.3
[M+H-H2O]+ 240.175240 155.5
[M+HCOO]- 302.176181 175.2
[M+CH3COO]- 316.191831 172.7
[M+Na-2H]- 278.152646 167.2
[M]+ 257.17743142 159.9
[M]- 257.17852858 159.9
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