CID 21591195

Albanin d

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O)/C)C

InChI

InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-27,29H,4,6,12H2,1-3H3/b16-7+

InChIKey

KDUZVQDAWGTXTF-FRKPEAEDSA-N

Compound name

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 10
Patents: 406.178 Da
Monoisotopic Mass: 5.5
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]+	407.18528	200.1
[M+Na]+	429.16722	207.1
[M-H]-	405.17072	204.6
[M+NH4]+	424.21182	208.8
[M+K]+	445.14116	201.8
[M+H-H2O]+	389.17526	191.8
[M+HCOO]-	451.17620	214.2
[M+CH3COO]-	465.19185	222.2
[M+Na-2H]-	427.15267	198.2
[M]+	406.17745	202.8
[M]-	406.17855	202.8

Literature stripe

Patent stripe