CID 5273789

Chembl180214

Structural Information

Molecular Formula
C21H17NO7
SMILES
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2C(=O)O)C(=O)N)C=CC4=C3OCO4)OC
InChI
InChI=1S/C21H17NO7/c1-26-13-5-3-11(8-15(13)27-2)16-17-10(4-6-14-19(17)29-9-28-14)7-12(20(22)23)18(16)21(24)25/h3-8H,9H2,1-2H3,(H2,22,23)(H,24,25)
InChIKey
FBLSXGLXVIURDS-UHFFFAOYSA-N
Compound name
7-carbamoyl-9-(3,4-dimethoxyphenyl)benzo[g][1,3]benzodioxole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

395.1005 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10778 190.5
[M+Na]+ 418.08972 198.4
[M-H]- 394.09322 199.4
[M+NH4]+ 413.13432 201.4
[M+K]+ 434.06366 198.1
[M+H-H2O]+ 378.09776 183.1
[M+HCOO]- 440.09870 207.5
[M+CH3COO]- 454.11435 224.8
[M+Na-2H]- 416.07517 191.7
[M]+ 395.09995 196.4
[M]- 395.10105 196.4
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