CID 11133969

3,4,5-tris(benzyloxy)benzoic acid

Structural Information

Molecular Formula
C28H24O5
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C28H24O5/c29-28(30)24-16-25(31-18-21-10-4-1-5-11-21)27(33-20-23-14-8-3-9-15-23)26(17-24)32-19-22-12-6-2-7-13-22/h1-17H,18-20H2,(H,29,30)
InChIKey
NRCGMEJBEDWPMG-UHFFFAOYSA-N
Compound name
3,4,5-tris(phenylmethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

221
Patents

440.16238 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16966 207.9
[M+Na]+ 463.15160 211.9
[M-H]- 439.15510 218.2
[M+NH4]+ 458.19620 214.6
[M+K]+ 479.12554 206.7
[M+H-H2O]+ 423.15964 195.5
[M+HCOO]- 485.16058 227.9
[M+CH3COO]- 499.17623 227.1
[M+Na-2H]- 461.13705 209.2
[M]+ 440.16183 210.5
[M]- 440.16293 210.5
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