CID 493159

Zhu-ix-153

Structural Information

Molecular Formula
C20H14O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3C(=O)O)CO)C=CC5=C4OCO5
InChI
InChI=1S/C20H14O7/c21-7-12-5-10-2-4-14-19(27-9-25-14)17(10)16(18(12)20(22)23)11-1-3-13-15(6-11)26-8-24-13/h1-6,21H,7-9H2,(H,22,23)
InChIKey
KDUSGRWYYUHTTH-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-7-(hydroxymethyl)benzo[g][1,3]benzodioxole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.07394 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08122 178.6
[M+Na]+ 389.06316 187.5
[M-H]- 365.06666 189.1
[M+NH4]+ 384.10776 190.7
[M+K]+ 405.03710 188.0
[M+H-H2O]+ 349.07120 174.6
[M+HCOO]- 411.07214 192.2
[M+CH3COO]- 425.08779 190.1
[M+Na-2H]- 387.04861 181.9
[M]+ 366.07339 184.6
[M]- 366.07449 184.6
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.