CID 514328

Chembl3274136

Structural Information

Molecular Formula
C25H41NO3
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)OCCN(CC)CC)C(=O)CC
InChI
InChI=1S/C25H41NO3/c1-5-24(27)23(25(28)6-2)14-12-10-9-11-13-21-15-17-22(18-16-21)29-20-19-26(7-3)8-4/h15-18,23H,5-14,19-20H2,1-4H3
InChIKey
TXWLPUDKGMXZEN-UHFFFAOYSA-N
Compound name
4-[6-[4-[2-(diethylamino)ethoxy]phenyl]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.30865 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.31593 209.0
[M+Na]+ 426.29787 209.4
[M-H]- 402.30137 211.4
[M+NH4]+ 421.34247 219.9
[M+K]+ 442.27181 206.9
[M+H-H2O]+ 386.30591 199.8
[M+HCOO]- 448.30685 227.7
[M+CH3COO]- 462.32250 235.3
[M+Na-2H]- 424.28332 203.8
[M]+ 403.30810 216.6
[M]- 403.30920 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.