PubChemLite - 6-farnesyl-3',4',5,7-tetrahydroxyflavanone (C30H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)/C)C

InChI

InChI=1S/C30H36O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-22-24(32)16-28-29(30(22)35)26(34)17-27(36-28)21-12-14-23(31)25(33)15-21/h7,9,11-12,14-16,27,31-33,35H,5-6,8,10,13,17H2,1-4H3/b19-9+,20-11+/t27-/m0/s1

InChIKey

SRKJFBOJYRJRNL-JKVPGZLTSA-N

Compound name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-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]+	493.25848	224.5
[M+Na]+	515.24042	227.4
[M-H]-	491.24392	226.2
[M+NH4]+	510.28502	228.8
[M+K]+	531.21436	221.9
[M+H-H2O]+	475.24846	216.1
[M+HCOO]-	537.24940	231.8
[M+CH3COO]-	551.26505	239.1
[M+Na-2H]-	513.22587	216.5
[M]+	492.25065	224.8
[M]-	492.25175	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25848

224.5

[M+Na]+

515.24042

227.4

[M-H]-

491.24392

226.2

[M+NH4]+

510.28502

228.8

[M+K]+

531.21436

221.9

[M+H-H2O]+

475.24846

216.1

[M+HCOO]-

537.24940

231.8

[M+CH3COO]-

551.26505

239.1

[M+Na-2H]-

513.22587

216.5

[M]+

492.25065

224.8

[M]-

492.25175

224.8

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

6-farnesyl-3',4',5,7-tetrahydroxyflavanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe