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

252
References

2666
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

literature stripe

Patent stripe

patents stripe