CID 485077

Dihydrochelerythrine

Structural Information

Molecular Formula
C21H19NO4
SMILES
CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5
InChI
InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3
InChIKey
ALZAZMCIBRHMFF-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

161
Patents

349.1314 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.138676 180.9
[M+Na]+ 372.120618 191.3
[M-H]- 348.124124 188.5
[M+NH4]+ 367.165223 196.2
[M+K]+ 388.094558 188.6
[M+H-H2O]+ 332.128660 172.4
[M+HCOO]- 394.129601 195.3
[M+CH3COO]- 408.145251 192.2
[M+Na-2H]- 370.106066 185.9
[M]+ 349.13085142 187.0
[M]- 349.13194858 187.0
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