CID 6482371

Isopropylisoterihanine

Structural Information

Molecular Formula
C22H20NO4
SMILES
CC(C)OC1=C(C=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)[N+](=CC2=C1)C)O
InChI
InChI=1S/C22H19NO4/c1-12(2)27-19-7-14-10-23(3)22-15(16(14)8-18(19)24)5-4-13-6-20-21(9-17(13)22)26-11-25-20/h4-10,12H,11H2,1-3H3/p+1
InChIKey
UVBKXJUAGOXNHV-UHFFFAOYSA-O
Compound name
12-methyl-2-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13922 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14650 187.4
[M+Na]+ 385.12844 197.8
[M-H]- 361.13194 194.6
[M+NH4]+ 380.17304 201.2
[M+K]+ 401.10238 189.3
[M+H-H2O]+ 345.13648 181.8
[M+HCOO]- 407.13742 201.3
[M+CH3COO]- 421.15307 198.1
[M+Na-2H]- 383.11389 194.8
[M]+ 362.13867 193.2
[M]- 362.13977 193.2
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

No patent data available for this compound.