CID 76969779

Gemazocine [inn]

Structural Information

Molecular Formula
C20H29NO
SMILES
CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4CC4
InChI
InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/t18-,20+/m1/s1
InChIKey
AFZOCGNTFCGOEE-QUCCMNQESA-N
Compound name
(1S,9R)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-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

174
Patents

299.2249 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.232176 178.6
[M+Na]+ 322.214118 187.0
[M-H]- 298.217624 182.6
[M+NH4]+ 317.258723 193.7
[M+K]+ 338.188058 182.1
[M+H-H2O]+ 282.222160 171.2
[M+HCOO]- 344.223101 189.7
[M+CH3COO]- 358.238751 187.7
[M+Na-2H]- 320.199566 182.4
[M]+ 299.22435142 179.3
[M]- 299.22544858 179.3
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