CID 5273779

Chembl179253

Structural Information

Molecular Formula
C27H20O7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3COCC5=CC=CC=C5)C(=O)O)C=CC6=C4OCO6
InChI
InChI=1S/C27H20O7/c28-27(29)19-10-17-7-9-22-26(34-15-32-22)25(17)24(18-6-8-21-23(11-18)33-14-31-21)20(19)13-30-12-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,28,29)
InChIKey
AVXLWLLTGVMARZ-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

456.1209 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.12818 202.9
[M+Na]+ 479.11012 210.1
[M-H]- 455.11362 217.0
[M+NH4]+ 474.15472 211.2
[M+K]+ 495.08406 210.5
[M+H-H2O]+ 439.11816 196.7
[M+HCOO]- 501.11910 216.6
[M+CH3COO]- 515.13475 212.7
[M+Na-2H]- 477.09557 204.0
[M]+ 456.12035 209.7
[M]- 456.12145 209.7
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