CID 181385

Chembl503741

Structural Information

Molecular Formula

C₂₁H₂₄O₄

SMILES

CC(=CCC1=C(C=CC2=C1OC[C@@H](C2)C3=C(C=C(C=C3)OC)O)O)C

InChI

InChI=1S/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m1/s1

InChIKey

CFIGHBKJMKQTBW-OAHLLOKOSA-N

Compound name

(3S)-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 340.16745 Da
Monoisotopic Mass: 4.9
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]+	341.174726	182.4
[M+Na]+	363.156668	188.8
[M-H]-	339.160174	187.8
[M+NH4]+	358.201273	194.5
[M+K]+	379.130608	185.0
[M+H-H2O]+	323.164710	174.5
[M+HCOO]-	385.165651	197.2
[M+CH3COO]-	399.181301	210.5
[M+Na-2H]-	361.142116	183.1
[M]+	340.16690142	183.0
[M]-	340.16799858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.