CID 443720

Chelilutine

Structural Information

Molecular Formula
C22H20NO5
SMILES
C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
InChI
InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1
InChIKey
LZJHNXHYKRKCDZ-UHFFFAOYSA-N
Compound name
1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

378.13416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14144 191.6
[M+Na]+ 401.12338 203.3
[M-H]- 377.12688 200.4
[M+NH4]+ 396.16798 205.5
[M+K]+ 417.09732 195.8
[M+H-H2O]+ 361.13142 185.3
[M+HCOO]- 423.13236 207.9
[M+CH3COO]- 437.14801 216.5
[M+Na-2H]- 399.10883 199.8
[M]+ 378.13361 201.3
[M]- 378.13471 201.3
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