PubChemLite - (z,10r)-10-hydroxy-10-[(2s,4s,5s)-4-hydroxy-5-[(e)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid (C22H38O6)

Structural Information

Molecular Formula

SMILES

CCCCCC(/C=C/[C@H]1[C@H](C[C@H](O1)[C@@H](C/C=C\CCCCCC(=O)O)O)O)O

InChI

InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1

InChIKey

RUBQAJUFMBPPEA-WOSHECNLSA-N

Compound name

(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid

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]+	399.27413	205.0
[M+Na]+	421.25607	204.5
[M-H]-	397.25957	201.2
[M+NH4]+	416.30067	213.5
[M+K]+	437.23001	200.5
[M+H-H2O]+	381.26411	198.5
[M+HCOO]-	443.26505	214.7
[M+CH3COO]-	457.28070	215.1
[M+Na-2H]-	419.24152	196.8
[M]+	398.26630	205.7
[M]-	398.26740	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.27413

205.0

[M+Na]+

421.25607

204.5

[M-H]-

397.25957

201.2

[M+NH4]+

416.30067

213.5

[M+K]+

437.23001

200.5

[M+H-H2O]+

381.26411

198.5

[M+HCOO]-

443.26505

214.7

[M+CH3COO]-

457.28070

215.1

[M+Na-2H]-

419.24152

196.8

[M]+

398.26630

205.7

[M]-

398.26740

205.7

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

(z,10r)-10-hydroxy-10-[(2s,4s,5s)-4-hydroxy-5-[(e)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe