CID 3061359

Brn 4587404

Structural Information

Molecular Formula
C24H31NO6
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C(=O)C
InChI
InChI=1S/C24H31NO6/c1-5-21(28)18-7-9-22(20(13-18)16(2)26)31-15-19(27)14-25-11-10-17-6-8-23(29-3)24(12-17)30-4/h6-9,12-13,19,25,27H,5,10-11,14-15H2,1-4H3
InChIKey
NQBIHGQTYLMTNP-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.21515 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.222426 204.7
[M+Na]+ 452.204368 207.9
[M-H]- 428.207874 209.2
[M+NH4]+ 447.248973 213.1
[M+K]+ 468.178308 205.7
[M+H-H2O]+ 412.212410 195.1
[M+HCOO]- 474.213351 223.5
[M+CH3COO]- 488.229001 232.8
[M+Na-2H]- 450.189816 201.3
[M]+ 429.21460142 211.5
[M]- 429.21569858 211.5
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.