CID 452859

Trimeocotriohphme

Structural Information

Molecular Formula
C25H22O9
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
InChI
InChI=1S/C25H22O9/c1-32-23(29)16-10-13(4-7-19(16)26)22(14-5-8-20(27)17(11-14)24(30)33-2)15-6-9-21(28)18(12-15)25(31)34-3/h4-12,22,26-28H,1-3H3
InChIKey
ALWFWXVOLUZVTO-UHFFFAOYSA-N
Compound name
methyl 5-[bis(4-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

466.12637 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13365 205.2
[M+Na]+ 489.11559 210.0
[M-H]- 465.11909 211.5
[M+NH4]+ 484.16019 210.5
[M+K]+ 505.08953 209.1
[M+H-H2O]+ 449.12363 195.5
[M+HCOO]- 511.12457 220.4
[M+CH3COO]- 525.14022 230.7
[M+Na-2H]- 487.10104 200.7
[M]+ 466.12582 210.3
[M]- 466.12692 210.3
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