CID 131751985

1,2-dihydrodehydroguaiaretic acid

Structural Information

Molecular Formula

C₂₀H₂₂O₄

SMILES

CC1=CC2=CC(=C(C=C2C(=C1C)C3=CC(C(C=C3)O)OC)O)OC

InChI

InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,16,18,21-22H,1-4H3

InChIKey

HKKHLGFWQTXGPF-UHFFFAOYSA-N

Compound name

8-(4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)-3-methoxy-6,7-dimethylnaphthalen-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.1518 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]+	327.159076	176.7
[M+Na]+	349.141018	186.1
[M-H]-	325.144524	182.7
[M+NH4]+	344.185623	191.4
[M+K]+	365.114958	181.7
[M+H-H2O]+	309.149060	169.2
[M+HCOO]-	371.150001	194.9
[M+CH3COO]-	385.165651	210.0
[M+Na-2H]-	347.126466	178.0
[M]+	326.15125142	180.0
[M]-	326.15234858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe