CID 3034362

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

Structural Information

Molecular Formula
C19H27NO
SMILES
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4CCC4)C)C=C(C=C3)O
InChI
InChI=1S/C19H27NO/c1-13-18-10-15-6-7-16(21)11-17(15)19(13,2)8-9-20(18)12-14-4-3-5-14/h6-7,11,13-14,18,21H,3-5,8-10,12H2,1-2H3/t13-,18+,19+/m0/s1
InChIKey
YDFUPXORFWYBNB-MJXNMMHHSA-N
Compound name
(1R,9R,13R)-10-(cyclobutylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.20926 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.216536 170.2
[M+Na]+ 308.198478 175.2
[M-H]- 284.201984 173.3
[M+NH4]+ 303.243083 182.4
[M+K]+ 324.172418 172.9
[M+H-H2O]+ 268.206520 157.6
[M+HCOO]- 330.207461 180.7
[M+CH3COO]- 344.223111 179.1
[M+Na-2H]- 306.183926 173.2
[M]+ 285.20871142 174.8
[M]- 285.20980858 174.8
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.