PubChemLite - 64700-71-6 (C18H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1

InChIKey

DNKGWNLXBRCUCF-NLOSNHEGSA-N

Compound name

5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic 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]+	343.21150	185.1
[M+Na]+	365.19344	187.0
[M-H]-	341.19694	181.7
[M+NH4]+	360.23804	197.3
[M+K]+	381.16738	183.3
[M+H-H2O]+	325.20148	179.6
[M+HCOO]-	387.20242	197.0
[M+CH3COO]-	401.21807	205.0
[M+Na-2H]-	363.17889	177.4
[M]+	342.20367	184.2
[M]-	342.20477	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.21150

185.1

[M+Na]+

365.19344

187.0

[M-H]-

341.19694

181.7

[M+NH4]+

360.23804

197.3

[M+K]+

381.16738

183.3

[M+H-H2O]+

325.20148

179.6

[M+HCOO]-

387.20242

197.0

[M+CH3COO]-

401.21807

205.0

[M+Na-2H]-

363.17889

177.4

[M]+

342.20367

184.2

[M]-

342.20477

184.2

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

64700-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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