CID 42607706

4,2',6'-trihydroxy-4'-methoxy-3'-methyldihydrochalcone

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

CC1=C(C=C(C(=C1O)C(=O)CCC2=CC=C(C=C2)O)O)OC

InChI

InChI=1S/C17H18O5/c1-10-15(22-2)9-14(20)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3

InChIKey

SRVYQQAVHYJVJI-UHFFFAOYSA-N

Compound name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 302.11542 Da
Monoisotopic Mass: 3.3
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]+	303.122696	168.0
[M+Na]+	325.104638	176.0
[M-H]-	301.108144	171.6
[M+NH4]+	320.149243	181.5
[M+K]+	341.078578	172.2
[M+H-H2O]+	285.112680	161.0
[M+HCOO]-	347.113621	186.9
[M+CH3COO]-	361.129271	200.4
[M+Na-2H]-	323.090086	168.5
[M]+	302.11487142	170.5
[M]-	302.11596858	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe