CID 360867

Nsc623547

Structural Information

Molecular Formula
C25H22O10
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C(C2=CC(=C(C(=C2)C)O)C(=O)O)(C3=CC(=C(C(=C3)C)O)C(=O)O)O
InChI
InChI=1S/C25H22O10/c1-10-4-13(7-16(19(10)26)22(29)30)25(35,14-5-11(2)20(27)17(8-14)23(31)32)15-6-12(3)21(28)18(9-15)24(33)34/h4-9,26-28,35H,1-3H3,(H,29,30)(H,31,32)(H,33,34)
InChIKey
TUNZTQDOLCBBJQ-UHFFFAOYSA-N
Compound name
5-[bis(3-carboxy-4-hydroxy-5-methylphenyl)-hydroxymethyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

482.1213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12858 206.9
[M+Na]+ 505.11052 212.0
[M-H]- 481.11402 208.9
[M+NH4]+ 500.15512 209.3
[M+K]+ 521.08446 210.6
[M+H-H2O]+ 465.11856 198.9
[M+HCOO]- 527.11950 215.3
[M+CH3COO]- 541.13515 232.3
[M+Na-2H]- 503.09597 201.6
[M]+ 482.12075 208.1
[M]- 482.12185 208.1
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.