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: 23
Patents: 374.1882 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	375.195476	183.6
[M+Na]+	397.177418	190.3
[M-H]-	373.180924	195.5
[M+NH4]+	392.222023	188.6
[M+K]+	413.151358	186.2
[M+H-H2O]+	357.185460	174.2
[M+HCOO]-	419.186401	202.8
[M+CH3COO]-	433.202051	193.2
[M+Na-2H]-	395.162866	185.0
[M]+	374.18765142	187.0
[M]-	374.18874858	187.0

Literature stripe

literature stripe

Patent stripe

patents stripe