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
2
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]+ 414.263896 204.9
[M+Na]+ 436.245838 207.7
[M-H]- 412.249344 209.2
[M+NH4]+ 431.290443 214.2
[M+K]+ 452.219778 204.3
[M+H-H2O]+ 396.253880 196.0
[M+HCOO]- 458.254821 222.3
[M+CH3COO]- 472.270471 230.4
[M+Na-2H]- 434.231286 203.7
[M]+ 413.25607142 209.7
[M]- 413.25716858 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

literature stripe

Patent stripe

patents stripe