CID 65951

Alprafenone

Structural Information

Molecular Formula
C25H35NO4
SMILES
CCC(C)(C)NCC(COC1=C(C=CC(=C1)CCC(=O)C2=CC=C(C=C2)C)OC)O
InChI
InChI=1S/C25H35NO4/c1-6-25(3,4)26-16-21(27)17-30-24-15-19(10-14-23(24)29-5)9-13-22(28)20-11-7-18(2)8-12-20/h7-8,10-12,14-15,21,26-27H,6,9,13,16-17H2,1-5H3
InChIKey
WUUQBRHWNUFEEB-UHFFFAOYSA-N
Compound name
3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

134
Patents

413.25662 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 204.9
[M+Na]+ 436.24584 207.7
[M-H]- 412.24934 209.2
[M+NH4]+ 431.29044 214.2
[M+K]+ 452.21978 204.3
[M+H-H2O]+ 396.25388 196.0
[M+HCOO]- 458.25482 222.3
[M+CH3COO]- 472.27047 230.4
[M+Na-2H]- 434.23129 203.7
[M]+ 413.25607 209.7
[M]- 413.25717 209.7
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.