CID 101883475

Yoshinone b1

Structural Information

Molecular Formula

C₂₁H₃₂O₆

SMILES

CC1=C(OC(=C(C1=O)C)OC)/C=C/C(C)(CCC(/C(=C/C(C)O)/C)OC)O

InChI

InChI=1S/C21H32O6/c1-13(12-14(2)22)17(25-6)8-10-21(5,24)11-9-18-15(3)19(23)16(4)20(26-7)27-18/h9,11-12,14,17,22,24H,8,10H2,1-7H3/b11-9+,13-12+

InChIKey

LVQGAOXDSKNQRU-GNDASISDSA-N

Compound name

2-[(1E,7E)-3,9-dihydroxy-6-methoxy-3,7-dimethyldeca-1,7-dienyl]-6-methoxy-3,5-dimethylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.21988 Da
Monoisotopic Mass: 2.3
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]+	381.227156	191.2
[M+Na]+	403.209098	196.5
[M-H]-	379.212604	192.6
[M+NH4]+	398.253703	201.2
[M+K]+	419.183038	195.1
[M+H-H2O]+	363.217140	185.0
[M+HCOO]-	425.218081	205.2
[M+CH3COO]-	439.233731	219.3
[M+Na-2H]-	401.194546	188.4
[M]+	380.21933142	198.1
[M]-	380.22042858	198.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.