PubChemLite - Farnesyl-5,7-dihydroxy-4,6-dimethylphthalide (C25H34O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(COC2=O)[C@@](C1=O)(C)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C25H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-25(6)20-15-29-24(28)21(20)22(26)19(5)23(25)27/h9,11,13,26H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t25-/m1/s1

InChIKey

YRKOMSPAXUNNRG-CYIFYSEMSA-N

Compound name

(4R)-7-hydroxy-4,6-dimethyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-2-benzofuran-1,5-dione

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]+	399.25298	199.2
[M+Na]+	421.23492	204.8
[M-H]-	397.23842	202.0
[M+NH4]+	416.27952	213.9
[M+K]+	437.20886	200.0
[M+H-H2O]+	381.24296	194.7
[M+HCOO]-	443.24390	212.3
[M+CH3COO]-	457.25955	225.5
[M+Na-2H]-	419.22037	193.4
[M]+	398.24515	202.7
[M]-	398.24625	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.25298

199.2

[M+Na]+

421.23492

204.8

[M-H]-

397.23842

202.0

[M+NH4]+

416.27952

213.9

[M+K]+

437.20886

200.0

[M+H-H2O]+

381.24296

194.7

[M+HCOO]-

443.24390

212.3

[M+CH3COO]-

457.25955

225.5

[M+Na-2H]-

419.22037

193.4

[M]+

398.24515

202.7

[M]-

398.24625

202.7

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

Farnesyl-5,7-dihydroxy-4,6-dimethylphthalide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe