CID 3083548

Noribogaine

Structural Information

Molecular Formula
C19H24N2O
SMILES
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O
InChI
InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1
InChIKey
RAUCDOKTMDOIPF-RYRUWHOVSA-N
Compound name
(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

64
References

657
Patents

296.18887 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.19615 168.2
[M+Na]+ 319.17809 174.7
[M-H]- 295.18159 167.0
[M+NH4]+ 314.22269 187.7
[M+K]+ 335.15203 168.7
[M+H-H2O]+ 279.18613 162.8
[M+HCOO]- 341.18707 173.8
[M+CH3COO]- 355.20272 176.3
[M+Na-2H]- 317.16354 174.3
[M]+ 296.18832 166.0
[M]- 296.18942 166.0
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.