CID 5273787

Chembl368391

Structural Information

Molecular Formula
C21H15NO7
SMILES
CNC(=O)C1=C(C(=C2C(=C1)C=CC3=C2OCO3)C4=CC5=C(C=C4)OCO5)C(=O)O
InChI
InChI=1S/C21H15NO7/c1-22-20(23)12-6-10-3-5-14-19(29-9-27-14)17(10)16(18(12)21(24)25)11-2-4-13-15(7-11)28-8-26-13/h2-7H,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKey
HWABGUWWIRPFGV-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-7-(methylcarbamoyl)benzo[g][1,3]benzodioxole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

393.08484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09212 187.6
[M+Na]+ 416.07406 195.3
[M-H]- 392.07756 199.1
[M+NH4]+ 411.11866 198.7
[M+K]+ 432.04800 196.5
[M+H-H2O]+ 376.08210 183.0
[M+HCOO]- 438.08304 202.3
[M+CH3COO]- 452.09869 198.5
[M+Na-2H]- 414.05951 190.2
[M]+ 393.08429 193.6
[M]- 393.08539 193.6
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.