PubChemLite - Demethoxyisogemichalcone c (C29H26O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O

InChI

InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+

InChIKey

XXQUTHYOIGFGPG-MPKNGZDBSA-N

Compound name

[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	503.17006	219.8
[M+Na]+	525.15200	223.1
[M-H]-	501.15550	222.6
[M+NH4]+	520.19660	222.3
[M+K]+	541.12594	217.3
[M+H-H2O]+	485.16004	210.1
[M+HCOO]-	547.16098	231.8
[M+CH3COO]-	561.17663	233.4
[M+Na-2H]-	523.13745	213.3
[M]+	502.16223	220.2
[M]-	502.16333	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17006

219.8

[M+Na]+

525.15200

223.1

[M-H]-

501.15550

222.6

[M+NH4]+

520.19660

222.3

[M+K]+

541.12594

217.3

[M+H-H2O]+

485.16004

210.1

[M+HCOO]-

547.16098

231.8

[M+CH3COO]-

561.17663

233.4

[M+Na-2H]-

523.13745

213.3

[M]+

502.16223

220.2

[M]-

502.16333

220.2

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

Demethoxyisogemichalcone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe