CID 100217

Ibogamin-6-ium

Structural Information

Molecular Formula
C19H24N2
SMILES
CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45
InChI
InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1
InChIKey
LRLCVRYKAFDXKU-YGOSVGOTSA-N
Compound name
(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

252
Patents

280.19394 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.20122 163.6
[M+Na]+ 303.18316 169.9
[M-H]- 279.18666 163.3
[M+NH4]+ 298.22776 184.0
[M+K]+ 319.15710 163.5
[M+H-H2O]+ 263.19120 157.6
[M+HCOO]- 325.19214 170.5
[M+CH3COO]- 339.20779 172.2
[M+Na-2H]- 301.16861 170.4
[M]+ 280.19339 161.2
[M]- 280.19449 161.2
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