CID 6482369

Isopropylterihanine

Structural Information

Molecular Formula
C23H22NO4
SMILES
CC(C)OC1=C(C=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)[N+](=CC2=C1)C)OC
InChI
InChI=1S/C23H22NO4/c1-13(2)28-22-8-15-11-24(3)23-16(17(15)9-19(22)25-4)6-5-14-7-20-21(10-18(14)23)27-12-26-20/h5-11,13H,12H2,1-4H3/q+1
InChIKey
RYJKJUXWTMDCTM-UHFFFAOYSA-N
Compound name
3-methoxy-12-methyl-2-propan-2-yloxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.15488 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16216 192.9
[M+Na]+ 399.14410 203.2
[M-H]- 375.14760 201.2
[M+NH4]+ 394.18870 206.7
[M+K]+ 415.11804 195.2
[M+H-H2O]+ 359.15214 186.6
[M+HCOO]- 421.15308 207.8
[M+CH3COO]- 435.16873 216.8
[M+Na-2H]- 397.12955 199.9
[M]+ 376.15433 200.5
[M]- 376.15543 200.5
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.