CID 176472582

1-butoxy-3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one

Structural Information

Molecular Formula
C25H34O6
SMILES
CCCCOCC(=O)COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(CO)O
InChI
InChI=1S/C25H34O6/c1-4-5-14-29-16-22(28)18-31-24-12-8-20(9-13-24)25(2,3)19-6-10-23(11-7-19)30-17-21(27)15-26/h6-13,21,26-27H,4-5,14-18H2,1-3H3
InChIKey
OXKJLMHUDWRJSF-UHFFFAOYSA-N
Compound name
1-butoxy-3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.242806 207.1
[M+Na]+ 453.224748 208.9
[M-H]- 429.228254 209.5
[M+NH4]+ 448.269353 214.7
[M+K]+ 469.198688 206.0
[M+H-H2O]+ 413.232790 198.0
[M+HCOO]- 475.233731 222.3
[M+CH3COO]- 489.249381 225.7
[M+Na-2H]- 451.210196 205.9
[M]+ 430.23498142 213.1
[M]- 430.23607858 213.1
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.