CID 5273786

Chembl175499

Structural Information

Molecular Formula
C20H13NO7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3C(=O)O)C(=O)N)C=CC5=C4OCO5
InChI
InChI=1S/C20H13NO7/c21-19(22)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H2,21,22)(H,23,24)
InChIKey
AYHGFXWUBFXKDW-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-7-carbamoylbenzo[g][1,3]benzodioxole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

379.0692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07648 183.4
[M+Na]+ 402.05842 191.5
[M-H]- 378.06192 194.6
[M+NH4]+ 397.10302 194.7
[M+K]+ 418.03236 192.6
[M+H-H2O]+ 362.06646 178.9
[M+HCOO]- 424.06740 197.8
[M+CH3COO]- 438.08305 194.4
[M+Na-2H]- 400.04387 185.6
[M]+ 379.06865 188.3
[M]- 379.06975 188.3
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