CID 23757097

3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

CC1=CC(=C(C(=C1C)O)CC2=C(C=C(C(=C2O)C=O)C)O)O

InChI

InChI=1S/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3

InChIKey

CTJPDNXMUMTMJX-UHFFFAOYSA-N

Compound name

3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.11542 Da
Monoisotopic Mass: 3.5
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	167.7
[M+Na]+	325.104638	178.2
[M-H]-	301.108144	171.0
[M+NH4]+	320.149243	181.4
[M+K]+	341.078578	173.4
[M+H-H2O]+	285.112680	161.5
[M+HCOO]-	347.113621	185.9
[M+CH3COO]-	361.129271	201.5
[M+Na-2H]-	323.090086	166.8
[M]+	302.11487142	170.3
[M]-	302.11596858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.