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]+ 388.21184 194.4
[M+Na]+ 410.19378 203.3
[M+NH4]+ 405.23838 198.5
[M+K]+ 426.16772 199.4
[M-H]- 386.19728 195.2
[M+Na-2H]- 408.17923 198.9
[M]+ 387.20401 195.7
[M]- 387.20511 195.7
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.