PubChemLite - Chembl4866762 (C20H30O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O8/c1-14-8-9-15(21)6-4-2-3-5-7-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15?,17+/m1/s1

InChIKey

CQMHWNSCWQAFLH-CJVTYIJFSA-N

Compound name

4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic 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]+	399.20134	189.5
[M+Na]+	421.18328	191.1
[M-H]-	397.18678	189.0
[M+NH4]+	416.22788	194.5
[M+K]+	437.15722	191.4
[M+H-H2O]+	381.19132	186.9
[M+HCOO]-	443.19226	199.6
[M+CH3COO]-	457.20791	208.6
[M+Na-2H]-	419.16873	184.4
[M]+	398.19351	183.5
[M]-	398.19461	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.20134

189.5

[M+Na]+

421.18328

191.1

[M-H]-

397.18678

189.0

[M+NH4]+

416.22788

194.5

[M+K]+

437.15722

191.4

[M+H-H2O]+

381.19132

186.9

[M+HCOO]-

443.19226

199.6

[M+CH3COO]-

457.20791

208.6

[M+Na-2H]-

419.16873

184.4

[M]+

398.19351

183.5

[M]-

398.19461

183.5

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

Chembl4866762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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