CID 203861

Valerophenone, 5-(4-amino-2-methoxyphenoxy)-, diethyl acetal

Structural Information

Molecular Formula
C22H29NO5
SMILES
CCC(CC)(CCOC1=C(C=C(C=C1)N)OC)C(C(=O)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C22H29NO5/c1-4-21(5-2,22(25,26)20(24)16-9-7-6-8-10-16)13-14-28-18-12-11-17(23)15-19(18)27-3/h6-12,15,25-26H,4-5,13-14,23H2,1-3H3
InChIKey
KAKMOXRQOSVRCW-UHFFFAOYSA-N
Compound name
5-(4-amino-2-methoxyphenoxy)-3,3-diethyl-2,2-dihydroxy-1-phenylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.20456 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.211836 194.2
[M+Na]+ 410.193778 197.4
[M-H]- 386.197284 197.0
[M+NH4]+ 405.238383 203.4
[M+K]+ 426.167718 194.2
[M+H-H2O]+ 370.201820 186.2
[M+HCOO]- 432.202761 210.1
[M+CH3COO]- 446.218411 219.3
[M+Na-2H]- 408.179226 196.3
[M]+ 387.20401142 196.2
[M]- 387.20510858 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.