CID 121440

Cinchophylline

Structural Information

Molecular Formula
C31H36N4O2
SMILES
COC1=CC2=C(C=C1)NC3=C2CCNC3CC4CC5C6=C(CCN5CC4C=C)C7=C(N6)C=CC(=C7)OC
InChI
InChI=1S/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3
InChIKey
MKRBLBZRPCFROB-UHFFFAOYSA-N
Compound name
3-ethenyl-9-methoxy-2-[(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

496.2838 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.29108 228.5
[M+Na]+ 519.27302 242.3
[M+NH4]+ 514.31762 235.9
[M+K]+ 535.24696 236.2
[M-H]- 495.27652 232.1
[M+Na-2H]- 517.25847 228.1
[M]+ 496.28325 231.4
[M]- 496.28435 231.4
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.