CID 45479834

Metazocinum

Structural Information

Molecular Formula
C15H21NO
SMILES
CC1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O
InChI
InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10?,14-,15-/m1/s1
InChIKey
YGSVZRIZCHZUHB-VRFXOJNMSA-N
Compound name
(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

4894
Patents

231.16231 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.16959 154.6
[M+Na]+ 254.15153 162.8
[M-H]- 230.15503 155.7
[M+NH4]+ 249.19613 175.9
[M+K]+ 270.12547 158.2
[M+H-H2O]+ 214.15957 148.1
[M+HCOO]- 276.16051 168.0
[M+CH3COO]- 290.17616 165.8
[M+Na-2H]- 252.13698 160.5
[M]+ 231.16176 152.2
[M]- 231.16286 152.2
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