CID 54687944

Methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2h-furan-2-yl]-5-phenyl-pentanoate

Structural Information

Molecular Formula
C26H28O5
SMILES
COC(=O)CC(CCC1=CC=CC=C1)C2C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C26H28O5/c1-30-21(27)16-20(13-12-17-8-4-2-5-9-17)25-24(28)23(26(29)31-25)22(19-14-15-19)18-10-6-3-7-11-18/h2-11,19-20,22,25,28H,12-16H2,1H3
InChIKey
GMVGWTPZMYHGOW-UHFFFAOYSA-N
Compound name
methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.19366 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20094 193.2
[M+Na]+ 443.18288 198.1
[M-H]- 419.18638 204.9
[M+NH4]+ 438.22748 197.9
[M+K]+ 459.15682 194.7
[M+H-H2O]+ 403.19092 185.2
[M+HCOO]- 465.19186 210.7
[M+CH3COO]- 479.20751 225.7
[M+Na-2H]- 441.16833 190.1
[M]+ 420.19311 198.1
[M]- 420.19421 198.1
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

No patent data available for this compound.