PubChemLite - 58962-34-8 (C20H34O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O

InChI

InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

InChIKey

KFGOFTHODYBSGM-ZUNNJUQCSA-N

Compound name

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic 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]+	371.24281	193.9
[M+Na]+	393.22475	194.9
[M-H]-	369.22825	190.1
[M+NH4]+	388.26935	205.0
[M+K]+	409.19869	190.8
[M+H-H2O]+	353.23279	188.1
[M+HCOO]-	415.23373	205.2
[M+CH3COO]-	429.24938	210.9
[M+Na-2H]-	391.21020	185.2
[M]+	370.23498	193.7
[M]-	370.23608	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

193.9

[M+Na]+

393.22475

194.9

[M-H]-

369.22825

190.1

[M+NH4]+

388.26935

205.0

[M+K]+

409.19869

190.8

[M+H-H2O]+

353.23279

188.1

[M+HCOO]-

415.23373

205.2

[M+CH3COO]-

429.24938

210.9

[M+Na-2H]-

391.21020

185.2

[M]+

370.23498

193.7

[M]-

370.23608

193.7

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

58962-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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