CID 3051774

6-allyl-3-methyl-2,3,3a,4,5,6-hexahydro-6-canthinol hydrochloride

Structural Information

Molecular Formula
C18H22N2O
SMILES
CN1CCC2=C3C1CCC(N3C4=CC=CC=C24)(CC=C)O
InChI
InChI=1S/C18H22N2O/c1-3-10-18(21)11-8-16-17-14(9-12-19(16)2)13-6-4-5-7-15(13)20(17)18/h3-7,16,21H,1,8-12H2,2H3
InChIKey
SRXUGEZPXRZUIG-UHFFFAOYSA-N
Compound name
6-methyl-2-prop-2-enyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.17322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.18050 168.6
[M+Na]+ 305.16244 177.5
[M-H]- 281.16594 169.9
[M+NH4]+ 300.20704 188.6
[M+K]+ 321.13638 170.7
[M+H-H2O]+ 265.17048 160.4
[M+HCOO]- 327.17142 182.1
[M+CH3COO]- 341.18707 178.9
[M+Na-2H]- 303.14789 172.9
[M]+ 282.17267 167.8
[M]- 282.17377 167.8
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.