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

literature stripe

Patent stripe

patents stripe