CID 5319715

1-hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1e-butenyl)-xanthone

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)/C=C/C(C)(C)O)OC)C

InChI

InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+

InChIKey

SPRXFHBMQQEVDG-ZHACJKMWSA-N

Compound name

1-hydroxy-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-3,6,7-trimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 454.19916 Da
Monoisotopic Mass: 5.3
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]+	455.20644	210.7
[M+Na]+	477.18838	220.2
[M-H]-	453.19188	215.1
[M+NH4]+	472.23298	220.0
[M+K]+	493.16232	217.6
[M+H-H2O]+	437.19642	202.8
[M+HCOO]-	499.19736	225.1
[M+CH3COO]-	513.21301	235.6
[M+Na-2H]-	475.17383	211.9
[M]+	454.19861	222.1
[M]-	454.19971	222.1

Literature stripe

Patent stripe