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

151
Patents

349.1314 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 180.9
[M+Na]+ 372.12062 191.3
[M-H]- 348.12412 188.5
[M+NH4]+ 367.16522 196.2
[M+K]+ 388.09456 188.6
[M+H-H2O]+ 332.12866 172.4
[M+HCOO]- 394.12960 195.3
[M+CH3COO]- 408.14525 192.2
[M+Na-2H]- 370.10607 185.9
[M]+ 349.13085 187.0
[M]- 349.13195 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