CID 54708191

Schembl6174562

Structural Information

Molecular Formula
C25H26O3
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3
InChIKey
NIWRYPYYEGRGKQ-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

374.1882 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19548 183.6
[M+Na]+ 397.17742 190.3
[M-H]- 373.18092 195.5
[M+NH4]+ 392.22202 188.6
[M+K]+ 413.15136 186.2
[M+H-H2O]+ 357.18546 174.2
[M+HCOO]- 419.18640 202.8
[M+CH3COO]- 433.20205 193.2
[M+Na-2H]- 395.16287 185.0
[M]+ 374.18765 187.0
[M]- 374.18875 187.0
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.