CID 72330

N-demethylfagaronine

Structural Information

Molecular Formula
C20H17NO4
SMILES
COC1=CC2=CNC3=C4C=C(C(=O)C=C4C=CC3=C2C=C1OC)OC
InChI
InChI=1S/C20H17NO4/c1-23-17-9-15-11(6-16(17)22)4-5-13-14-8-19(25-3)18(24-2)7-12(14)10-21-20(13)15/h4-10,21H,1-3H3
InChIKey
BREOVVTTZDYZGR-UHFFFAOYSA-N
Compound name
3,8,9-trimethoxy-5H-benzo[c]phenanthridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.11575 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12303 177.0
[M+Na]+ 358.10497 189.0
[M-H]- 334.10847 181.9
[M+NH4]+ 353.14957 192.2
[M+K]+ 374.07891 183.5
[M+H-H2O]+ 318.11301 167.8
[M+HCOO]- 380.11395 196.0
[M+CH3COO]- 394.12960 188.6
[M+Na-2H]- 356.09042 184.7
[M]+ 335.11520 183.9
[M]- 335.11630 183.9
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

No patent data available for this compound.