CID 4501

Nitidine

Structural Information

Molecular Formula
C21H18NO4
SMILES
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
InChI
InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1
InChIKey
KKMPSGJPCCJYRV-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

127
References

2028
Patents

348.1236 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13088 182.9
[M+Na]+ 371.11282 194.6
[M-H]- 347.11632 191.5
[M+NH4]+ 366.15742 198.0
[M+K]+ 387.08676 186.4
[M+H-H2O]+ 331.12086 176.8
[M+HCOO]- 393.12180 199.6
[M+CH3COO]- 407.13745 194.7
[M+Na-2H]- 369.09827 192.1
[M]+ 348.12305 190.5
[M]- 348.12415 190.5
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