CID 6482368

6-methylnitidine

Structural Information

Molecular Formula
C22H20NO4
SMILES
CC1=[N+](C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C15)OC)OC)C
InChI
InChI=1S/C22H20NO4/c1-12-15-8-18(24-3)19(25-4)10-17(15)14-6-5-13-7-20-21(27-11-26-20)9-16(13)22(14)23(12)2/h5-10H,11H2,1-4H3/q+1
InChIKey
QWTWKZYJXCOPNT-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-12,13-dimethyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13922 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14650 188.8
[M+Na]+ 385.12844 200.8
[M-H]- 361.13194 197.6
[M+NH4]+ 380.17304 203.5
[M+K]+ 401.10238 192.5
[M+H-H2O]+ 345.13648 182.6
[M+HCOO]- 407.13742 205.0
[M+CH3COO]- 421.15307 214.3
[M+Na-2H]- 383.11389 196.7
[M]+ 362.13867 197.1
[M]- 362.13977 197.1
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.