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

20
Patents

370.15286 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16014 185.8
[M+Na]+ 393.14208 192.0
[M-H]- 369.14558 192.6
[M+NH4]+ 388.18668 198.8
[M+K]+ 409.11602 191.0
[M+H-H2O]+ 353.15012 177.2
[M+HCOO]- 415.15106 205.1
[M+CH3COO]- 429.16671 228.6
[M+Na-2H]- 391.12753 189.1
[M]+ 370.15231 190.8
[M]- 370.15341 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

literature stripe

Patent stripe

patents stripe