PubChemLite - 3-geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone (C30H38O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=CC(=CC(=C1O)CC=C(C)C)CCC(=O)C2=C(C=C(C=C2O)O)O)/C)C

InChI

InChI=1S/C30H38O5/c1-19(2)7-6-8-21(5)10-13-24-16-22(15-23(30(24)35)12-9-20(3)4)11-14-26(32)29-27(33)17-25(31)18-28(29)34/h7,9-10,15-18,31,33-35H,6,8,11-14H2,1-5H3/b21-10+

InChIKey

WXQUELGXSBNBPD-UFFVCSGVSA-N

Compound name

3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)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]+	479.27918	220.8
[M+Na]+	501.26112	223.6
[M-H]-	477.26462	221.2
[M+NH4]+	496.30572	226.2
[M+K]+	517.23506	216.8
[M+H-H2O]+	461.26916	212.9
[M+HCOO]-	523.27010	231.3
[M+CH3COO]-	537.28575	236.8
[M+Na-2H]-	499.24657	210.1
[M]+	478.27135	222.2
[M]-	478.27245	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.27918

220.8

[M+Na]+

501.26112

223.6

[M-H]-

477.26462

221.2

[M+NH4]+

496.30572

226.2

[M+K]+

517.23506

216.8

[M+H-H2O]+

461.26916

212.9

[M+HCOO]-

523.27010

231.3

[M+CH3COO]-

537.28575

236.8

[M+Na-2H]-

499.24657

210.1

[M]+

478.27135

222.2

[M]-

478.27245

222.2

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',6'-tetrahydroxy-5-prenyldihydrochalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe