CID 451782

Tris(3-carboxy-4-hydroxyphenyl)carbinol

Structural Information

Molecular Formula
C22H16O10
SMILES
C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)C(=O)O)(C3=CC(=C(C=C3)O)C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C22H16O10/c23-16-4-1-10(7-13(16)19(26)27)22(32,11-2-5-17(24)14(8-11)20(28)29)12-3-6-18(25)15(9-12)21(30)31/h1-9,23-25,32H,(H,26,27)(H,28,29)(H,30,31)
InChIKey
HLOZTRLQBMUCQJ-UHFFFAOYSA-N
Compound name
5-[bis(3-carboxy-4-hydroxyphenyl)-hydroxymethyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

440.07434 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08162 194.2
[M+Na]+ 463.06356 198.3
[M-H]- 439.06706 195.6
[M+NH4]+ 458.10816 197.5
[M+K]+ 479.03750 196.5
[M+H-H2O]+ 423.07160 186.1
[M+HCOO]- 485.07254 203.8
[M+CH3COO]- 499.08819 219.0
[M+Na-2H]- 461.04901 192.2
[M]+ 440.07379 193.0
[M]- 440.07489 193.0
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