CID 3086908

1,3-bis(3-acetoxy-2-acetylphenoxy)-2-acetoxypropane

Structural Information

Molecular Formula
C25H26O10
SMILES
CC(=O)C1=C(C=CC=C1OC(=O)C)OCC(COC2=C(C(=CC=C2)OC(=O)C)C(=O)C)OC(=O)C
InChI
InChI=1S/C25H26O10/c1-14(26)24-20(8-6-10-22(24)34-17(4)29)31-12-19(33-16(3)28)13-32-21-9-7-11-23(35-18(5)30)25(21)15(2)27/h6-11,19H,12-13H2,1-5H3
InChIKey
SWZIWWYLQAZTIC-UHFFFAOYSA-N
Compound name
[2-acetyl-3-[3-(2-acetyl-3-acetyloxyphenoxy)-2-acetyloxypropoxy]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.1526 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.15988 206.6
[M+Na]+ 509.14182 210.1
[M-H]- 485.14532 212.8
[M+NH4]+ 504.18642 213.0
[M+K]+ 525.11576 211.9
[M+H-H2O]+ 469.14986 197.3
[M+HCOO]- 531.15080 224.1
[M+CH3COO]- 545.16645 240.0
[M+Na-2H]- 507.12727 200.9
[M]+ 486.15205 218.0
[M]- 486.15315 218.0
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.