PubChemLite - (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid (C15H21NO9)

Structural Information

Molecular Formula

SMILES

CNC[C@@H](C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10-,11-,12+,13-,15+/m0/s1

InChIKey

BLTFFSZSAZRUSC-FYRJOLOESA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic 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]+	360.12892	178.6
[M+Na]+	382.11086	181.8
[M-H]-	358.11436	178.0
[M+NH4]+	377.15546	185.3
[M+K]+	398.08480	181.5
[M+H-H2O]+	342.11890	171.3
[M+HCOO]-	404.11984	188.9
[M+CH3COO]-	418.13549	208.1
[M+Na-2H]-	380.09631	176.0
[M]+	359.12109	176.4
[M]-	359.12219	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.12892

178.6

[M+Na]+

382.11086

181.8

[M-H]-

358.11436

178.0

[M+NH4]+

377.15546

185.3

[M+K]+

398.08480

181.5

[M+H-H2O]+

342.11890

171.3

[M+HCOO]-

404.11984

188.9

[M+CH3COO]-

418.13549

208.1

[M+Na-2H]-

380.09631

176.0

[M]+

359.12109

176.4

[M]-

359.12219

176.4

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

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(1r)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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