PubChemLite - Gemichalcone a (C30H28O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3-

InChIKey

OZHIKCIPCFAOPM-MZNNUVDVSA-N

Compound name

[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-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]+	517.18568	224.0
[M+Na]+	539.16762	227.2
[M-H]-	515.17112	227.9
[M+NH4]+	534.21222	226.5
[M+K]+	555.14156	221.9
[M+H-H2O]+	499.17566	213.7
[M+HCOO]-	561.17660	237.1
[M+CH3COO]-	575.19225	238.0
[M+Na-2H]-	537.15307	217.3
[M]+	516.17785	226.4
[M]-	516.17895	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18568

224.0

[M+Na]+

539.16762

227.2

[M-H]-

515.17112

227.9

[M+NH4]+

534.21222

226.5

[M+K]+

555.14156

221.9

[M+H-H2O]+

499.17566

213.7

[M+HCOO]-

561.17660

237.1

[M+CH3COO]-

575.19225

238.0

[M+Na-2H]-

537.15307

217.3

[M]+

516.17785

226.4

[M]-

516.17895

226.4

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

Gemichalcone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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