CID 71308221

Ibazocine

Structural Information

Molecular Formula
C20H29NO
SMILES
CC(=CCN1CC[C@]2(C3=C(C[C@@H]1C2(C)C)C=CC(=C3)O)C)C
InChI
InChI=1S/C20H29NO/c1-14(2)8-10-21-11-9-20(5)17-13-16(22)7-6-15(17)12-18(21)19(20,3)4/h6-8,13,18,22H,9-12H2,1-5H3/t18-,20+/m1/s1
InChIKey
CFUQBFQTFMOZBK-QUCCMNQESA-N
Compound name
(1S,9R)-1,13,13-trimethyl-10-(3-methylbut-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

0
References

3639
Patents

299.2249 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.232176 175.3
[M+Na]+ 322.214118 182.3
[M-H]- 298.217624 175.7
[M+NH4]+ 317.258723 195.7
[M+K]+ 338.188058 176.8
[M+H-H2O]+ 282.222160 168.5
[M+HCOO]- 344.223101 186.0
[M+CH3COO]- 358.238751 207.5
[M+Na-2H]- 320.199566 178.4
[M]+ 299.22435142 173.5
[M]- 299.22544858 173.5
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

patents stripe