CID 6482372

Benzyldecarinium

Structural Information

Molecular Formula
C27H22NO4
SMILES
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OCC4=CC=CC=C4)C=CC5=CC6=C(C=C52)OCO6
InChI
InChI=1S/C27H22NO4/c1-28-14-22-19(10-11-23(27(22)29-2)30-15-17-6-4-3-5-7-17)20-9-8-18-12-24-25(32-16-31-24)13-21(18)26(20)28/h3-14H,15-16H2,1-2H3/q+1
InChIKey
ASDJPFLVEGILEI-UHFFFAOYSA-N
Compound name
1-methoxy-12-methyl-2-phenylmethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.15488 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.16216 206.4
[M+Na]+ 447.14410 216.1
[M-H]- 423.14760 217.2
[M+NH4]+ 442.18870 217.2
[M+K]+ 463.11804 206.7
[M+H-H2O]+ 407.15214 197.7
[M+HCOO]- 469.15308 221.7
[M+CH3COO]- 483.16873 215.9
[M+Na-2H]- 445.12955 213.5
[M]+ 424.15433 212.7
[M]- 424.15543 212.7
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.