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 222.2
[M+Na]+ 519.27302 228.0
[M-H]- 495.27652 223.8
[M+NH4]+ 514.31762 229.9
[M+K]+ 535.24696 216.8
[M+H-H2O]+ 479.28106 210.7
[M+HCOO]- 541.28200 225.0
[M+CH3COO]- 555.29765 225.9
[M+Na-2H]- 517.25847 217.3
[M]+ 496.28325 218.1
[M]- 496.28435 218.1
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.