CID 3010630

4-(3,4-dimethoxyphenyl)-2-isobutyl-6,7-dimethoxy-1,3-dihydrobenzo[f]isoindole

Structural Information

Molecular Formula
C26H31NO4
SMILES
CC(C)CN1CC2=C(C1)C(=C3C=C(C(=CC3=C2)OC)OC)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C26H31NO4/c1-16(2)13-27-14-19-9-18-11-24(30-5)25(31-6)12-20(18)26(21(19)15-27)17-7-8-22(28-3)23(10-17)29-4/h7-12,16H,13-15H2,1-6H3
InChIKey
DROMETQXYJKUHA-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1,3-dihydrobenzo[f]isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.2253 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.23258 206.8
[M+Na]+ 444.21452 214.6
[M-H]- 420.21802 214.1
[M+NH4]+ 439.25912 219.9
[M+K]+ 460.18846 210.3
[M+H-H2O]+ 404.22256 197.4
[M+HCOO]- 466.22350 223.7
[M+CH3COO]- 480.23915 233.1
[M+Na-2H]- 442.19997 204.4
[M]+ 421.22475 214.7
[M]- 421.22585 214.7
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.