CID 360385

Tris(4oh-3meocoph)coh

Structural Information

Molecular Formula
C25H22O10
SMILES
COC(=O)C1=C(C=CC(=C1)C(C2=CC(=C(C=C2)O)C(=O)OC)(C3=CC(=C(C=C3)O)C(=O)OC)O)O
InChI
InChI=1S/C25H22O10/c1-33-22(29)16-10-13(4-7-19(16)26)25(32,14-5-8-20(27)17(11-14)23(30)34-2)15-6-9-21(28)18(12-15)24(31)35-3/h4-12,26-28,32H,1-3H3
InChIKey
PYBWMVOTCMEAJR-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-[hydroxy-bis(4-hydroxy-3-methoxycarbonylphenyl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

482.1213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12858 207.1
[M+Na]+ 505.11052 211.5
[M-H]- 481.11402 212.2
[M+NH4]+ 500.15512 211.0
[M+K]+ 521.08446 211.2
[M+H-H2O]+ 465.11856 197.8
[M+HCOO]- 527.11950 220.3
[M+CH3COO]- 541.13515 230.8
[M+Na-2H]- 503.09597 205.1
[M]+ 482.12075 211.9
[M]- 482.12185 211.9
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