CID 586373

Carinol

Structural Information

Molecular Formula

C₂₀H₂₆O₇

SMILES

COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)(CO)O)O

InChI

InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3

InChIKey

INPPVVSEQRZCLJ-UHFFFAOYSA-N

Compound name

2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 378.16785 Da
Monoisotopic Mass: 1.5
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]+	379.175126	188.6
[M+Na]+	401.157068	192.8
[M-H]-	377.160574	188.5
[M+NH4]+	396.201673	196.9
[M+K]+	417.131008	189.7
[M+H-H2O]+	361.165110	181.2
[M+HCOO]-	423.166051	201.9
[M+CH3COO]-	437.181701	209.4
[M+Na-2H]-	399.142516	188.6
[M]+	378.16730142	191.0
[M]-	378.16839858	191.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe