CID 54687913

Schembl8473368

Structural Information

Molecular Formula
C20H26O3
SMILES
CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CCC
InChI
InChI=1S/C20H26O3/c1-3-12-20(13-4-2)18(21)17(19(22)23-20)16(15-10-11-15)14-8-6-5-7-9-14/h5-9,15-16,21H,3-4,10-13H2,1-2H3
InChIKey
ALOSCHVBNZHLAN-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,5-dipropylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 170.0
[M+Na]+ 337.17742 177.9
[M-H]- 313.18092 179.7
[M+NH4]+ 332.22202 181.9
[M+K]+ 353.15136 174.9
[M+H-H2O]+ 297.18546 164.2
[M+HCOO]- 359.18640 189.2
[M+CH3COO]- 373.20205 207.6
[M+Na-2H]- 335.16287 171.0
[M]+ 314.18765 175.3
[M]- 314.18875 175.3
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

patents stripe