CID 3070732

86819-31-0

Structural Information

Molecular Formula
C25H35NO4
SMILES
CCN(CC)CC(COC1=CC=CC=C1CCC2=CC=CC=C2C)OCCC(=O)O
InChI
InChI=1S/C25H35NO4/c1-4-26(5-2)18-23(29-17-16-25(27)28)19-30-24-13-9-8-12-22(24)15-14-21-11-7-6-10-20(21)3/h6-13,23H,4-5,14-19H2,1-3H3,(H,27,28)
InChIKey
QYXDOXCJJLIDCT-UHFFFAOYSA-N
Compound name
3-[1-(diethylamino)-3-[2-[2-(2-methylphenyl)ethyl]phenoxy]propan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.25662 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.263896 206.1
[M+Na]+ 436.245838 207.7
[M-H]- 412.249344 211.0
[M+NH4]+ 431.290443 215.6
[M+K]+ 452.219778 204.9
[M+H-H2O]+ 396.253880 196.0
[M+HCOO]- 458.254821 225.6
[M+CH3COO]- 472.270471 231.8
[M+Na-2H]- 434.231286 203.6
[M]+ 413.25607142 212.1
[M]- 413.25716858 212.1
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.