CID 73291

Kelletinin i

Structural Information

Molecular Formula
C32H26O12
SMILES
C1=CC(=CC=C1C(=O)OC[C@H]([C@H](COC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C32H26O12/c33-23-9-1-19(2-10-23)29(37)41-17-27(43-31(39)21-5-13-25(35)14-6-21)28(44-32(40)22-7-15-26(36)16-8-22)18-42-30(38)20-3-11-24(34)12-4-20/h1-16,27-28,33-36H,17-18H2/t27-,28+
InChIKey
UFYXGHSICNSXJL-HNRBIFIRSA-N
Compound name
[(2S,3R)-2,3,4-tris[(4-hydroxybenzoyl)oxy]butyl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

602.14246 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.14974 232.3
[M+Na]+ 625.13168 230.6
[M-H]- 601.13518 238.5
[M+NH4]+ 620.17628 229.0
[M+K]+ 641.10562 232.3
[M+H-H2O]+ 585.13972 220.0
[M+HCOO]- 647.14066 243.0
[M+CH3COO]- 661.15631 250.2
[M+Na-2H]- 623.11713 226.9
[M]+ 602.14191 236.0
[M]- 602.14301 236.0
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.