CID 54686718

U-96988

Structural Information

Molecular Formula
C24H26O3
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(CC)C3=CC=CC=C3)O
InChI
InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
InChIKey
HALPINAQGOXQAN-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

62
Patents

362.1882 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.195476 190.1
[M+Na]+ 385.177418 195.5
[M-H]- 361.180924 198.7
[M+NH4]+ 380.222023 200.1
[M+K]+ 401.151358 191.3
[M+H-H2O]+ 345.185460 180.5
[M+HCOO]- 407.186401 208.6
[M+CH3COO]- 421.202051 216.1
[M+Na-2H]- 383.162866 190.8
[M]+ 362.18765142 192.1
[M]- 362.18874858 192.1
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