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]+ 430.22243 204.7
[M+Na]+ 452.20437 207.9
[M-H]- 428.20787 209.2
[M+NH4]+ 447.24897 213.1
[M+K]+ 468.17831 205.7
[M+H-H2O]+ 412.21241 195.1
[M+HCOO]- 474.21335 223.5
[M+CH3COO]- 488.22900 232.8
[M+Na-2H]- 450.18982 201.3
[M]+ 429.21460 211.5
[M]- 429.21570 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.