PubChemLite - Pumilaisoflavone c (C27H30O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)OC)O)OC)C

InChI

InChI=1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3

InChIKey

ZFUYAROWFZXDIQ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-[4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-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]+	467.20644	214.0
[M+Na]+	489.18838	221.9
[M-H]-	465.19188	219.1
[M+NH4]+	484.23298	220.8
[M+K]+	505.16232	218.6
[M+H-H2O]+	449.19642	205.3
[M+HCOO]-	511.19736	227.5
[M+CH3COO]-	525.21301	237.0
[M+Na-2H]-	487.17383	209.5
[M]+	466.19861	221.5
[M]-	466.19971	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20644

214.0

[M+Na]+

489.18838

221.9

[M-H]-

465.19188

219.1

[M+NH4]+

484.23298

220.8

[M+K]+

505.16232

218.6

[M+H-H2O]+

449.19642

205.3

[M+HCOO]-

511.19736

227.5

[M+CH3COO]-

525.21301

237.0

[M+Na-2H]-

487.17383

209.5

[M]+

466.19861

221.5

[M]-

466.19971

221.5

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

Pumilaisoflavone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe