CID 5273804

Chembl368536

Structural Information

Molecular Formula
C21H14O8
SMILES
COC(=O)C1=C(C=C2C=CC3=C(C2=C1C4=CC5=C(C=C4)OCO5)OCO3)C(=O)O
InChI
InChI=1S/C21H14O8/c1-25-21(24)18-12(20(22)23)6-10-3-5-14-19(29-9-27-14)17(10)16(18)11-2-4-13-15(7-11)28-8-26-13/h2-7H,8-9H2,1H3,(H,22,23)
InChIKey
COWNXUBPDPJUCF-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-8-methoxycarbonylbenzo[g][1,3]benzodioxole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

394.06888 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07616 185.4
[M+Na]+ 417.05810 193.8
[M-H]- 393.06160 197.0
[M+NH4]+ 412.10270 196.7
[M+K]+ 433.03204 195.7
[M+H-H2O]+ 377.06614 181.2
[M+HCOO]- 439.06708 199.3
[M+CH3COO]- 453.08273 196.7
[M+Na-2H]- 415.04355 187.6
[M]+ 394.06833 193.3
[M]- 394.06943 193.3
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