PubChemLite - 2-(2,6-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-6-(3-methylbut-2-enyl)chromen-4-one (C31H36O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=C(C=C3O)OC)O)CC(CC=C(C)C)C(=C)C)O)C

InChI

InChI=1S/C31H36O7/c1-16(2)8-10-19(18(5)6)12-22-29(35)21(11-9-17(3)4)30(36)28-25(34)15-26(38-31(22)28)27-23(32)13-20(37-7)14-24(27)33/h8-9,13-15,19,32-33,35-36H,5,10-12H2,1-4,6-7H3

InChIKey

DDNXIFRXECIBLY-UHFFFAOYSA-N

Compound name

2-(2,6-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one

Related CIDs

2D Structure

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]+	521.25338	228.9
[M+Na]+	543.23532	234.2
[M-H]-	519.23882	232.0
[M+NH4]+	538.27992	232.4
[M+K]+	559.20926	230.4
[M+H-H2O]+	503.24336	220.5
[M+HCOO]-	565.24430	237.7
[M+CH3COO]-	579.25995	248.1
[M+Na-2H]-	541.22077	219.9
[M]+	520.24555	234.1
[M]-	520.24665	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.25338

228.9

[M+Na]+

543.23532

234.2

[M-H]-

519.23882

232.0

[M+NH4]+

538.27992

232.4

[M+K]+

559.20926

230.4

[M+H-H2O]+

503.24336

220.5

[M+HCOO]-

565.24430

237.7

[M+CH3COO]-

579.25995

248.1

[M+Na-2H]-

541.22077

219.9

[M]+

520.24555

234.1

[M]-

520.24665

234.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(2,6-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-6-(3-methylbut-2-enyl)chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe