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
8
Annotation Hits

252
References

2578
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 165.0
[M+Na]+ 343.08152 174.5
[M-H]- 319.08502 174.7
[M+NH4]+ 338.12612 180.4
[M+K]+ 359.05546 168.6
[M+H-H2O]+ 303.08956 161.5
[M+HCOO]- 365.09050 177.1
[M+CH3COO]- 379.10615 176.8
[M+Na-2H]- 341.06697 173.5
[M]+ 320.09175 168.0
[M]- 320.09285 168.0
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.