PubChemLite - 1'',2''-dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-o-methylalpinumisoflavone (C27H32O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(C3=C(C(=C2O1)CCC(C)(C)O)OC=C(C3=O)C4=CC(=C(C=C4)OC)OC)O)C

InChI

InChI=1S/C27H32O7/c1-26(2,30)11-9-17-24-16(10-12-27(3,4)34-24)22(28)21-23(29)18(14-33-25(17)21)15-7-8-19(31-5)20(13-15)32-6/h7-8,13-14,28,30H,9-12H2,1-6H3

InChIKey

OHRZKULNMHVVEI-UHFFFAOYSA-N

Compound name

7-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-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]+	469.22208	215.5
[M+Na]+	491.20402	223.8
[M-H]-	467.20752	223.0
[M+NH4]+	486.24862	224.2
[M+K]+	507.17796	223.1
[M+H-H2O]+	451.21206	206.4
[M+HCOO]-	513.21300	226.1
[M+CH3COO]-	527.22865	237.6
[M+Na-2H]-	489.18947	218.7
[M]+	468.21425	223.6
[M]-	468.21535	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22208

215.5

[M+Na]+

491.20402

223.8

[M-H]-

467.20752

223.0

[M+NH4]+

486.24862

224.2

[M+K]+

507.17796

223.1

[M+H-H2O]+

451.21206

206.4

[M+HCOO]-

513.21300

226.1

[M+CH3COO]-

527.22865

237.6

[M+Na-2H]-

489.18947

218.7

[M]+

468.21425

223.6

[M]-

468.21535

223.6

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

1'',2''-dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-o-methylalpinumisoflavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe