PubChemLite - Aba-beta-ge (C21H30O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C

InChI

InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1

InChIKey

HLVPIMVSSMJFPS-VTEUUMMASA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

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]+	427.19628	195.0
[M+Na]+	449.17822	199.3
[M-H]-	425.18172	195.1
[M+NH4]+	444.22282	204.5
[M+K]+	465.15216	198.1
[M+H-H2O]+	409.18626	191.1
[M+HCOO]-	471.18720	201.5
[M+CH3COO]-	485.20285	219.5
[M+Na-2H]-	447.16367	191.2
[M]+	426.18845	194.1
[M]-	426.18955	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19628

195.0

[M+Na]+

449.17822

199.3

[M-H]-

425.18172

195.1

[M+NH4]+

444.22282

204.5

[M+K]+

465.15216

198.1

[M+H-H2O]+

409.18626

191.1

[M+HCOO]-

471.18720

201.5

[M+CH3COO]-

485.20285

219.5

[M+Na-2H]-

447.16367

191.2

[M]+

426.18845

194.1

[M]-

426.18955

194.1

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

Aba-beta-ge

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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