CID 72322

Coptisine

Structural Information

Molecular Formula
C19H14NO4
SMILES
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
InChI
InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
InChIKey
XYHOBCMEDLZUMP-UHFFFAOYSA-N
Compound name
5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

250
References

1873
Patents

320.0923 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09958 166.9
[M+Na]+ 343.08152 184.6
[M+NH4]+ 338.12612 178.5
[M+K]+ 359.05546 182.0
[M-H]- 319.08502 177.7
[M+Na-2H]- 341.06697 168.9
[M]+ 320.09175 173.2
[M]- 320.09285 173.2
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