PubChemLite - 5-o-farnesylcyclopolic acid (C26H36O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(OC(=O)C2=C1OC)O)CO)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C26H36O6/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-31-23-19(5)24(30-6)22-21(20(23)15-27)25(28)32-26(22)29/h9,11,13,25,27-28H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+

InChIKey

IYNVHQLBSHSOLB-OUBUNXTGSA-N

Compound name

3-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3H-2-benzofuran-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]+	445.25848	212.6
[M+Na]+	467.24042	217.3
[M-H]-	443.24392	214.2
[M+NH4]+	462.28502	222.8
[M+K]+	483.21436	213.3
[M+H-H2O]+	427.24846	206.7
[M+HCOO]-	489.24940	225.3
[M+CH3COO]-	503.26505	232.8
[M+Na-2H]-	465.22587	204.8
[M]+	444.25065	219.6
[M]-	444.25175	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

212.6

[M+Na]+

467.24042

217.3

[M-H]-

443.24392

214.2

[M+NH4]+

462.28502

222.8

[M+K]+

483.21436

213.3

[M+H-H2O]+

427.24846

206.7

[M+HCOO]-

489.24940

225.3

[M+CH3COO]-

503.26505

232.8

[M+Na-2H]-

465.22587

204.8

[M]+

444.25065

219.6

[M]-

444.25175

219.6

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

5-o-farnesylcyclopolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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