CID 6474639

Chembl146179

Structural Information

Molecular Formula
C25H18O10
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC2=CC(=CC(=C2)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H18O10/c26-19-5-1-14(9-21(19)28)3-7-23(30)34-17-11-16(25(32)33)12-18(13-17)35-24(31)8-4-15-2-6-20(27)22(29)10-15/h1-13,26-29H,(H,32,33)/b7-3+,8-4+
InChIKey
SXLGXPZQECDQIF-FCXRPNKRSA-N
Compound name
3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.09 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09728 206.7
[M+Na]+ 501.07922 211.1
[M-H]- 477.08272 210.3
[M+NH4]+ 496.12382 209.9
[M+K]+ 517.05316 207.9
[M+H-H2O]+ 461.08726 197.0
[M+HCOO]- 523.08820 220.4
[M+CH3COO]- 537.10385 226.8
[M+Na-2H]- 499.06467 202.7
[M]+ 478.08945 208.7
[M]- 478.09055 208.7
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.