CID 380131

Nsc665537

Structural Information

Molecular Formula
C19H16O10
SMILES
CC1=C(C(=C(C=C1C(=O)O)C(=O)O)CC2=C(C=C(C(=C2O)C)C(=O)O)C(=O)O)O
InChI
InChI=1S/C19H16O10/c1-6-8(16(22)23)3-12(18(26)27)10(14(6)20)5-11-13(19(28)29)4-9(17(24)25)7(2)15(11)21/h3-4,20-21H,5H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
XPHZAOOFABUUJD-UHFFFAOYSA-N
Compound name
4-[(4,6-dicarboxy-2-hydroxy-3-methylphenyl)methyl]-5-hydroxy-6-methylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.07434 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08162 183.5
[M+Na]+ 427.06356 190.1
[M-H]- 403.06706 183.6
[M+NH4]+ 422.10816 190.0
[M+K]+ 443.03750 188.8
[M+H-H2O]+ 387.07160 176.7
[M+HCOO]- 449.07254 195.3
[M+CH3COO]- 463.08819 218.3
[M+Na-2H]- 425.04901 177.1
[M]+ 404.07379 185.7
[M]- 404.07489 185.7
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.