PubChemLite - 67670-69-3 (C20H28ClNO12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28ClNO12/c1-9(23)22-16-14(31-11(3)25)7-20(21,19(28)29-6)34-18(16)17(33-13(5)27)15(32-12(4)26)8-30-10(2)24/h14-18H,7-8H2,1-6H3,(H,22,23)/t14-,15+,16+,17+,18+,20-/m0/s1

InChIKey

QGJGGAMXXWIKJR-DCDDNHAVSA-N

Compound name

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-chloro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

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]+	510.13728	217.4
[M+Na]+	532.11922	230.9
[M-H]-	508.12272	231.6
[M+NH4]+	527.16382	238.0
[M+K]+	548.09316	224.6
[M+H-H2O]+	492.12726	194.1
[M+HCOO]-	554.12820	226.6
[M+CH3COO]-	568.14385	242.1
[M+Na-2H]-	530.10467	192.7
[M]+	509.12945	221.3
[M]-	509.13055	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.13728

217.4

[M+Na]+

532.11922

230.9

[M-H]-

508.12272

231.6

[M+NH4]+

527.16382

238.0

[M+K]+

548.09316

224.6

[M+H-H2O]+

492.12726

194.1

[M+HCOO]-

554.12820

226.6

[M+CH3COO]-

568.14385

242.1

[M+Na-2H]-

530.10467

192.7

[M]+

509.12945

221.3

[M]-

509.13055

221.3

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

67670-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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