CID 3049877

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

Structural Information

Molecular Formula
C17H22N2O
SMILES
CCC1(CCC2C3=C(CCN2C)C4=CC=CC=C4N31)O
InChI
InChI=1S/C17H22N2O/c1-3-17(20)10-8-15-16-13(9-11-18(15)2)12-6-4-5-7-14(12)19(16)17/h4-7,15,20H,3,8-11H2,1-2H3
InChIKey
CNHDPYFFCXQVQI-UHFFFAOYSA-N
Compound name
2-ethyl-6-methyl-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

270.17322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.18050 165.1
[M+Na]+ 293.16244 174.2
[M-H]- 269.16594 166.7
[M+NH4]+ 288.20704 185.7
[M+K]+ 309.13638 168.2
[M+H-H2O]+ 253.17048 157.0
[M+HCOO]- 315.17142 178.8
[M+CH3COO]- 329.18707 175.9
[M+Na-2H]- 291.14789 169.9
[M]+ 270.17267 164.7
[M]- 270.17377 164.7
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.