CID 113448

(4-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)-2-hydroxyphenyl) phenyl ketone

Structural Information

Molecular Formula
C24H32O5
SMILES
CCCCC(CC)COCC(COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O)O
InChI
InChI=1S/C24H32O5/c1-3-5-9-18(4-2)15-28-16-20(25)17-29-21-12-13-22(23(26)14-21)24(27)19-10-7-6-8-11-19/h6-8,10-14,18,20,25-26H,3-5,9,15-17H2,1-2H3
InChIKey
YBLOFDISPDJCKP-UHFFFAOYSA-N
Compound name
[4-[3-(2-ethylhexoxy)-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22498 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 200.6
[M+Na]+ 423.21420 202.5
[M-H]- 399.21770 203.0
[M+NH4]+ 418.25880 209.4
[M+K]+ 439.18814 198.9
[M+H-H2O]+ 383.22224 191.5
[M+HCOO]- 445.22318 216.6
[M+CH3COO]- 459.23883 221.1
[M+Na-2H]- 421.19965 197.4
[M]+ 400.22443 204.7
[M]- 400.22553 204.7
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.