CID 54690998

4-hydroxy-2,2-diisobutyl-5-(1-phenylpropyl)-3h-pyran-6-one

Structural Information

Molecular Formula
C22H32O3
SMILES
CCC(C1=CC=CC=C1)C2=C(CC(OC2=O)(CC(C)C)CC(C)C)O
InChI
InChI=1S/C22H32O3/c1-6-18(17-10-8-7-9-11-17)20-19(23)14-22(12-15(2)3,13-16(4)5)25-21(20)24/h7-11,15-16,18,23H,6,12-14H2,1-5H3
InChIKey
YFBYBYOQWHPWTI-UHFFFAOYSA-N
Compound name
4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.23514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 186.5
[M+Na]+ 367.22436 190.4
[M-H]- 343.22786 191.6
[M+NH4]+ 362.26896 199.8
[M+K]+ 383.19830 188.4
[M+H-H2O]+ 327.23240 179.5
[M+HCOO]- 389.23334 200.7
[M+CH3COO]- 403.24899 215.2
[M+Na-2H]- 365.20981 184.3
[M]+ 344.23459 187.6
[M]- 344.23569 187.6
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.