CID 39898

O-methylfagaronine

Structural Information

Molecular Formula

C₂₂H₂₂NO₄

SMILES

C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)OC)OC)OC)OC

InChI

InChI=1S/C22H22NO4/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23/h6-12H,1-5H3/q+1

InChIKey

XBPUQLWKZKQIEP-UHFFFAOYSA-N

Compound name

2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 364.15488 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	365.16216	191.6
[M+Na]+	387.14410	203.0
[M-H]-	363.14760	197.9
[M+NH4]+	382.18870	206.2
[M+K]+	403.11804	193.2
[M+H-H2O]+	347.15214	184.1
[M+HCOO]-	409.15308	210.5
[M+CH3COO]-	423.16873	215.5
[M+Na-2H]-	385.12955	199.8
[M]+	364.15433	200.5
[M]-	364.15543	200.5

Literature stripe

literature stripe

Patent stripe

patents stripe