CID 9799510

Chembl40832

Structural Information

Molecular Formula
C20H22N2O5
SMILES
CN(C)CCCNC(=O)C1=CC2=C(C(O1)OC)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C20H22N2O5/c1-22(2)10-6-9-21-19(25)15-11-14-16(20(26-3)27-15)18(24)13-8-5-4-7-12(13)17(14)23/h4-5,7-8,11,20H,6,9-10H2,1-3H3,(H,21,25)
InChIKey
PFPVQJAKWPMYDX-UHFFFAOYSA-N
Compound name
N-[3-(dimethylamino)propyl]-1-methoxy-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

370.15286 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.160136 185.8
[M+Na]+ 393.142078 192.0
[M-H]- 369.145584 192.6
[M+NH4]+ 388.186683 198.8
[M+K]+ 409.116018 191.0
[M+H-H2O]+ 353.150120 177.2
[M+HCOO]- 415.151061 205.1
[M+CH3COO]- 429.166711 228.6
[M+Na-2H]- 391.127526 189.1
[M]+ 370.15231142 190.8
[M]- 370.15340858 190.8
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

No patent data available for this compound.