CID 514084

Chembl3248950

Structural Information

Molecular Formula
C25H41NO4
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)OCCN(CC)CC)C(=O)CC
InChI
InChI=1S/C25H41NO4/c1-5-24(27)23(25(28)6-2)13-11-9-10-12-19-29-21-14-16-22(17-15-21)30-20-18-26(7-3)8-4/h14-17,23H,5-13,18-20H2,1-4H3
InChIKey
VBIOIDOTUZBWHF-UHFFFAOYSA-N
Compound name
4-[6-[4-[2-(diethylamino)ethoxy]phenoxy]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

419.30356 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.31084 211.8
[M+Na]+ 442.29278 212.0
[M-H]- 418.29628 214.1
[M+NH4]+ 437.33738 221.9
[M+K]+ 458.26672 210.2
[M+H-H2O]+ 402.30082 202.4
[M+HCOO]- 464.30176 230.6
[M+CH3COO]- 478.31741 237.2
[M+Na-2H]- 440.27823 206.7
[M]+ 419.30301 220.8
[M]- 419.30411 220.8
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

patents stripe