CID 113875

3-(2-(3,4-dimethoxyphenyl)ethylamino)-1-(4-propionylphenoxy)propan-2-ol hydrochloride

Structural Information

Molecular Formula
C22H29NO5
SMILES
CCC(=O)C1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C22H29NO5/c1-4-20(25)17-6-8-19(9-7-17)28-15-18(24)14-23-12-11-16-5-10-21(26-2)22(13-16)27-3/h5-10,13,18,23-24H,4,11-12,14-15H2,1-3H3
InChIKey
OQGOXXDCKNDRQM-UHFFFAOYSA-N
Compound name
1-[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

387.20456 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.21184 194.7
[M+Na]+ 410.19378 198.2
[M-H]- 386.19728 199.2
[M+NH4]+ 405.23838 204.9
[M+K]+ 426.16772 195.5
[M+H-H2O]+ 370.20182 185.3
[M+HCOO]- 432.20276 214.9
[M+CH3COO]- 446.21841 223.2
[M+Na-2H]- 408.17923 194.1
[M]+ 387.20401 200.3
[M]- 387.20511 200.3
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.