CID 54691103

Schembl6174650

Structural Information

Molecular Formula
C25H30O3
SMILES
CCCCC1(CC(=C(C(=O)O1)C(CC)C2=CC=CC=C2)O)CC3=CC=CC=C3
InChI
InChI=1S/C25H30O3/c1-3-5-16-25(17-19-12-8-6-9-13-19)18-22(26)23(24(27)28-25)21(4-2)20-14-10-7-11-15-20/h6-15,21,26H,3-5,16-18H2,1-2H3
InChIKey
BUMYIBUZCZMXRG-UHFFFAOYSA-N
Compound name
2-benzyl-2-butyl-4-hydroxy-5-(1-phenylpropyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

378.21948 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22676 195.9
[M+Na]+ 401.20870 200.2
[M-H]- 377.21220 203.9
[M+NH4]+ 396.25330 207.2
[M+K]+ 417.18264 196.0
[M+H-H2O]+ 361.21674 186.4
[M+HCOO]- 423.21768 212.3
[M+CH3COO]- 437.23333 218.2
[M+Na-2H]- 399.19415 196.4
[M]+ 378.21893 196.4
[M]- 378.22003 196.4
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