CID 71768213

Dehydrosecodine(1+)

Structural Information

Molecular Formula
C21H24N2O2
SMILES
CCC1=CN(CC=C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC
InChI
InChI=1S/C21H24N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-10,14,22H,2,4,11-13H2,1,3H3
InChIKey
FGHJSNGBTCVANJ-UHFFFAOYSA-N
Compound name
methyl 2-[3-[2-(5-ethyl-2H-pyridin-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

336.18378 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 183.4
[M+Na]+ 359.17300 190.3
[M-H]- 335.17650 186.9
[M+NH4]+ 354.21760 196.4
[M+K]+ 375.14694 184.0
[M+H-H2O]+ 319.18104 174.3
[M+HCOO]- 381.18198 200.5
[M+CH3COO]- 395.19763 210.3
[M+Na-2H]- 357.15845 183.0
[M]+ 336.18323 184.8
[M]- 336.18433 184.8
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