PubChemLite - 3'-geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone (C25H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C(=C(C(=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O)O)/C)C

InChI

InChI=1S/C25H30O6/c1-15(2)5-4-6-16(3)7-13-19-22(28)21(24(30)25(31)23(19)29)20(27)14-10-17-8-11-18(26)12-9-17/h5,7-9,11-12,26,28-31H,4,6,10,13-14H2,1-3H3/b16-7+

InChIKey

NMIIWAISRYUHLN-FRKPEAEDSA-N

Compound name

1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5,6-tetrahydroxyphenyl]-3-(4-hydroxyphenyl)propan-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]+	427.21150	204.2
[M+Na]+	449.19344	208.4
[M-H]-	425.19694	204.0
[M+NH4]+	444.23804	210.9
[M+K]+	465.16738	202.6
[M+H-H2O]+	409.20148	196.7
[M+HCOO]-	471.20242	215.8
[M+CH3COO]-	485.21807	222.9
[M+Na-2H]-	447.17889	196.7
[M]+	426.20367	204.8
[M]-	426.20477	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

204.2

[M+Na]+

449.19344

208.4

[M-H]-

425.19694

204.0

[M+NH4]+

444.23804

210.9

[M+K]+

465.16738

202.6

[M+H-H2O]+

409.20148

196.7

[M+HCOO]-

471.20242

215.8

[M+CH3COO]-

485.21807

222.9

[M+Na-2H]-

447.17889

196.7

[M]+

426.20367

204.8

[M]-

426.20477

204.8

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

3'-geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe