CID 90470472

Trigallic acid

Structural Information

Molecular Formula
C21H14O13
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC3=CC(=CC(=C3O)O)C(=O)O
InChI
InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)
InChIKey
QUXNYZHQBWMPNX-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

474.04343 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.05071 203.4
[M+Na]+ 497.03265 212.1
[M+NH4]+ 492.07725 202.4
[M+K]+ 513.00659 214.1
[M-H]- 473.03615 201.1
[M+Na-2H]- 495.01810 203.5
[M]+ 474.04288 203.1
[M]- 474.04398 203.1
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

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