CID 493158

Zhu-ix-157

Structural Information

Molecular Formula
C20H14O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3CO)C(=O)O)C=CC5=C4OCO5
InChI
InChI=1S/C20H14O7/c21-7-13-12(20(22)23)5-10-2-4-15-19(27-9-25-15)18(10)17(13)11-1-3-14-16(6-11)26-8-24-14/h1-6,21H,7-9H2,(H,22,23)
InChIKey
JCGGSKWHDCNMBS-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)benzo[g][1,3]benzodioxole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe