CID 92025

56148-88-0

Structural Information

Molecular Formula
C22H27NO4
SMILES
CCCCC(CC)CN1C(=O)C2=C3C(=CC=C(C3=C(C=C2)OC)OC)C1=O
InChI
InChI=1S/C22H27NO4/c1-5-7-8-14(6-2)13-23-21(24)15-9-11-17(26-3)20-18(27-4)12-10-16(19(15)20)22(23)25/h9-12,14H,5-8,13H2,1-4H3
InChIKey
ZKUVWSNPGLZZDC-UHFFFAOYSA-N
Compound name
2-(2-ethylhexyl)-6,7-dimethoxybenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

369.194 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.20128 191.1
[M+Na]+ 392.18322 198.4
[M-H]- 368.18672 193.8
[M+NH4]+ 387.22782 204.8
[M+K]+ 408.15716 194.4
[M+H-H2O]+ 352.19126 182.3
[M+HCOO]- 414.19220 206.4
[M+CH3COO]- 428.20785 224.6
[M+Na-2H]- 390.16867 191.7
[M]+ 369.19345 198.3
[M]- 369.19455 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe