PubChemLite - Orotinichalcone (C26H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)C(=O)/C=C/C3=C(C=CC=C3O)O)O)C

InChI

InChI=1S/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3/b12-11+

InChIKey

KUGIAZMVBJNSTD-VAWYXSNFSA-N

Compound name

(E)-3-(2,6-dihydroxyphenyl)-1-[7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-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]+	437.19588	206.0
[M+Na]+	459.17782	213.3
[M-H]-	435.18132	210.6
[M+NH4]+	454.22242	215.7
[M+K]+	475.15176	209.5
[M+H-H2O]+	419.18586	198.4
[M+HCOO]-	481.18680	218.5
[M+CH3COO]-	495.20245	228.7
[M+Na-2H]-	457.16327	203.9
[M]+	436.18805	210.2
[M]-	436.18915	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19588

206.0

[M+Na]+

459.17782

213.3

[M-H]-

435.18132

210.6

[M+NH4]+

454.22242

215.7

[M+K]+

475.15176

209.5

[M+H-H2O]+

419.18586

198.4

[M+HCOO]-

481.18680

218.5

[M+CH3COO]-

495.20245

228.7

[M+Na-2H]-

457.16327

203.9

[M]+

436.18805

210.2

[M]-

436.18915

210.2

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

Orotinichalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe