PubChemLite - 1159408-54-4 (C19H29NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)O)COC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C19H29NO11/c1-10(21)20-16-18(30-13(4)24)17(29-12(3)23)14(9-28-11(2)22)31-19(16)27-8-6-5-7-15(25)26/h14,16-19H,5-9H2,1-4H3,(H,20,21)(H,25,26)/t14-,16-,17+,18-,19-/m1/s1

InChIKey

CIMKBXFSXWOMDK-IQZDNPOKSA-N

Compound name

5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoic 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]+	448.18135	196.3
[M+Na]+	470.16329	197.7
[M-H]-	446.16679	216.9
[M+NH4]+	465.20789	221.0
[M+K]+	486.13723	201.2
[M+H-H2O]+	430.17133	188.9
[M+HCOO]-	492.17227	224.0
[M+CH3COO]-	506.18792	232.6
[M+Na-2H]-	468.14874	191.0
[M]+	447.17352	208.6
[M]-	447.17462	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18135

196.3

[M+Na]+

470.16329

197.7

[M-H]-

446.16679

216.9

[M+NH4]+

465.20789

221.0

[M+K]+

486.13723

201.2

[M+H-H2O]+

430.17133

188.9

[M+HCOO]-

492.17227

224.0

[M+CH3COO]-

506.18792

232.6

[M+Na-2H]-

468.14874

191.0

[M]+

447.17352

208.6

[M]-

447.17462

208.6

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

1159408-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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