CID 475303

[(2s,3r)-2,3,4-tris[(4-methoxybenzoyl)oxy]butyl] 4-methoxybenzoate

Structural Information

Molecular Formula
C36H34O12
SMILES
COC1=CC=C(C=C1)C(=O)OC[C@H]([C@H](COC(=O)C2=CC=C(C=C2)OC)OC(=O)C3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C36H34O12/c1-41-27-13-5-23(6-14-27)33(37)45-21-31(47-35(39)25-9-17-29(43-3)18-10-25)32(48-36(40)26-11-19-30(44-4)20-12-26)22-46-34(38)24-7-15-28(42-2)16-8-24/h5-20,31-32H,21-22H2,1-4H3/t31-,32+
InChIKey
BXBAZHWMQLPMHJ-MEKGRNQZSA-N
Compound name
[(2S,3R)-2,3,4-tris[(4-methoxybenzoyl)oxy]butyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.205 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.21228 250.8
[M+Na]+ 681.19422 249.2
[M-H]- 657.19772 261.3
[M+NH4]+ 676.23882 247.8
[M+K]+ 697.16816 252.5
[M+H-H2O]+ 641.20226 236.5
[M+HCOO]- 703.20320 265.8
[M+CH3COO]- 717.21885 267.4
[M+Na-2H]- 679.17967 244.8
[M]+ 658.20445 262.3
[M]- 658.20555 262.3
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.