CID 6482370

Isoterihanine

Structural Information

Molecular Formula
C20H16NO4
SMILES
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)O)OC
InChI
InChI=1S/C20H15NO4/c1-21-9-12-6-17(23-2)16(22)7-14(12)13-4-3-11-5-18-19(25-10-24-18)8-15(11)20(13)21/h3-9H,10H2,1-2H3/p+1
InChIKey
LWUFCYZBXMEMKN-UHFFFAOYSA-O
Compound name
2-methoxy-12-methyl-[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

334.10794 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11522 177.4
[M+Na]+ 357.09716 189.2
[M-H]- 333.10066 185.0
[M+NH4]+ 352.14176 192.5
[M+K]+ 373.07110 180.5
[M+H-H2O]+ 317.10520 172.0
[M+HCOO]- 379.10614 193.1
[M+CH3COO]- 393.12179 189.2
[M+Na-2H]- 355.08261 187.0
[M]+ 334.10739 183.3
[M]- 334.10849 183.3
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

No patent data available for this compound.