CID 440834

3-deoxyleucocyanidin

Structural Information

Molecular Formula

C₁₅H₁₄O₆

SMILES

C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1

InChIKey

FSYDWKPCKNCRDI-ABLWVSNPSA-N

Compound name

(2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 506
Patents: 290.07904 Da
Monoisotopic Mass: 1.3
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]+	291.086316	162.6
[M+Na]+	313.068258	170.8
[M-H]-	289.071764	165.4
[M+NH4]+	308.112863	174.9
[M+K]+	329.042198	167.5
[M+H-H2O]+	273.076300	156.2
[M+HCOO]-	335.077241	176.0
[M+CH3COO]-	349.092891	192.8
[M+Na-2H]-	311.053706	166.0
[M]+	290.07849142	160.9
[M]-	290.07958858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe