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

literature stripe

Patent stripe

patents stripe