CID 3061341

Brn 4597994

Structural Information

Molecular Formula
C25H28O7
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(COC2=C(C=C(C=C2)C(=O)CC)C(=O)C)O)C(=O)C
InChI
InChI=1S/C25H28O7/c1-5-22(29)17-7-9-24(20(11-17)15(3)26)31-13-19(28)14-32-25-10-8-18(23(30)6-2)12-21(25)16(4)27/h7-12,19,28H,5-6,13-14H2,1-4H3
InChIKey
DONOBOYIWIRNKG-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-[3-(2-acetyl-4-propanoylphenoxy)-2-hydroxypropoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1835 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19078 202.8
[M+Na]+ 463.17272 212.3
[M+NH4]+ 458.21732 205.3
[M+K]+ 479.14666 209.0
[M-H]- 439.17622 202.6
[M+Na-2H]- 461.15817 205.1
[M]+ 440.18295 203.6
[M]- 440.18405 203.6
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.