CID 3070710

86819-19-4

Structural Information

Molecular Formula
C25H34N2O5
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC=C(C=C2)N(C)C)OC(=O)CCC(=O)O
InChI
InChI=1S/C25H34N2O5/c1-26(2)17-22(32-25(30)16-15-24(28)29)18-31-23-8-6-5-7-20(23)12-9-19-10-13-21(14-11-19)27(3)4/h5-8,10-11,13-14,22H,9,12,15-18H2,1-4H3,(H,28,29)
InChIKey
KSBUKVZRISOHSU-UHFFFAOYSA-N
Compound name
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.24677 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.25405 211.3
[M+Na]+ 465.23599 211.9
[M-H]- 441.23949 217.7
[M+NH4]+ 460.28059 219.5
[M+K]+ 481.20993 211.5
[M+H-H2O]+ 425.24403 200.8
[M+HCOO]- 487.24497 231.7
[M+CH3COO]- 501.26062 241.8
[M+Na-2H]- 463.22144 207.6
[M]+ 442.24622 217.8
[M]- 442.24732 217.8
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.