PubChemLite - Isogemichalcone c (C30H28O9)

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)OC

InChI

InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+

InChIKey

OFKHJNZDWNKYOY-MNYVGDBSSA-N

Compound name

[(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)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]+	533.18062	226.1
[M+Na]+	555.16256	229.3
[M-H]-	531.16606	229.0
[M+NH4]+	550.20716	227.4
[M+K]+	571.13650	224.6
[M+H-H2O]+	515.17060	216.0
[M+HCOO]-	577.17154	237.8
[M+CH3COO]-	591.18719	240.1
[M+Na-2H]-	553.14801	218.6
[M]+	532.17279	228.6
[M]-	532.17389	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.18062

226.1

[M+Na]+

555.16256

229.3

[M-H]-

531.16606

229.0

[M+NH4]+

550.20716

227.4

[M+K]+

571.13650

224.6

[M+H-H2O]+

515.17060

216.0

[M+HCOO]-

577.17154

237.8

[M+CH3COO]-

591.18719

240.1

[M+Na-2H]-

553.14801

218.6

[M]+

532.17279

228.6

[M]-

532.17389

228.6

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

Isogemichalcone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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