CID 156589

Tephrinone

Structural Information

Molecular Formula

C₂₁H₂₂O₄

SMILES

CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC)C

InChI

InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3

InChIKey

NISHDQWTPMJBJI-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 338.1518 Da
Monoisotopic Mass: 5.0
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]+	339.15908	180.6
[M+Na]+	361.14102	187.8
[M-H]-	337.14452	187.5
[M+NH4]+	356.18562	193.4
[M+K]+	377.11496	184.2
[M+H-H2O]+	321.14906	172.5
[M+HCOO]-	383.15000	197.1
[M+CH3COO]-	397.16565	212.1
[M+Na-2H]-	359.12647	181.8
[M]+	338.15125	182.3
[M]-	338.15235	182.3

Literature stripe

literature stripe

Patent stripe

patents stripe