CID 443700

Refchem:1049023

Structural Information

Molecular Formula
C24H23NO5
SMILES
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
InChI
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
InChIKey
VGTQLFWIJIABSU-UHFFFAOYSA-N
Compound name
1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

405.15762 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16490 197.9
[M+Na]+ 428.14684 207.2
[M-H]- 404.15034 205.2
[M+NH4]+ 423.19144 210.7
[M+K]+ 444.12078 204.9
[M+H-H2O]+ 388.15488 189.3
[M+HCOO]- 450.15582 210.3
[M+CH3COO]- 464.17147 207.8
[M+Na-2H]- 426.13229 199.8
[M]+ 405.15707 205.4
[M]- 405.15817 205.4
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