CID 155660

Heptyl-3-catechin

Structural Information

Molecular Formula

SMILES

CCCCCCCO[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C22H28O6/c1-2-3-4-5-6-9-27-21-13-16-18(25)11-15(23)12-20(16)28-22(21)14-7-8-17(24)19(26)10-14/h7-8,10-12,21-26H,2-6,9,13H2,1H3/t21-,22+/m0/s1

InChIKey

DFUVOFPBVOQUIM-FCHUYYIVSA-N

Compound name

(2R,3S)-2-(3,4-dihydroxyphenyl)-3-heptoxy-3,4-dihydro-2H-chromene-5,7-diol

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 388.1886 Da
Monoisotopic Mass: 3.8
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]+	389.19588	193.9
[M+Na]+	411.17782	199.2
[M-H]-	387.18132	196.5
[M+NH4]+	406.22242	202.7
[M+K]+	427.15176	195.4
[M+H-H2O]+	371.18586	185.6
[M+HCOO]-	433.18680	206.3
[M+CH3COO]-	447.20245	215.4
[M+Na-2H]-	409.16327	194.0
[M]+	388.18805	196.0
[M]-	388.18915	196.0

Literature stripe

Patent stripe