CID 14630497

Kb 2

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=CC(=C(C=C4O)O)O)O)C

InChI

InChI=1S/C25H26O8/c1-24(2,31)7-5-13-21(30)20-18(29)11-19-12(6-8-25(3,4)33-19)23(20)32-22(13)14-9-16(27)17(28)10-15(14)26/h6,8-11,26-29,31H,5,7H2,1-4H3

InChIKey

HENAAGIOPZLIKO-UHFFFAOYSA-N

Compound name

5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one

Related CIDs

2D Structure

3
Annotation Hits: 0
References: 81
Patents: 454.16278 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]+	455.17006	210.5
[M+Na]+	477.15200	219.8
[M-H]-	453.15550	215.2
[M+NH4]+	472.19660	218.0
[M+K]+	493.12594	218.4
[M+H-H2O]+	437.16004	202.6
[M+HCOO]-	499.16098	218.8
[M+CH3COO]-	513.17663	229.9
[M+Na-2H]-	475.13745	214.1
[M]+	454.16223	216.3
[M]-	454.16333	216.3

Literature stripe

Patent stripe