PubChemLite - Chebi:61025 (C14H23NO12)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1

InChIKey

LJORHONFMDUUHP-YHCGEDBISA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-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]+	398.12932	185.6
[M+Na]+	420.11126	187.3
[M-H]-	396.11476	184.0
[M+NH4]+	415.15586	188.7
[M+K]+	436.08520	189.6
[M+H-H2O]+	380.11930	178.6
[M+HCOO]-	442.12024	190.0
[M+CH3COO]-	456.13589	215.9
[M+Na-2H]-	418.09671	181.0
[M]+	397.12149	182.6
[M]-	397.12259	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.12932

185.6

[M+Na]+

420.11126

187.3

[M-H]-

396.11476

184.0

[M+NH4]+

415.15586

188.7

[M+K]+

436.08520

189.6

[M+H-H2O]+

380.11930

178.6

[M+HCOO]-

442.12024

190.0

[M+CH3COO]-

456.13589

215.9

[M+Na-2H]-

418.09671

181.0

[M]+

397.12149

182.6

[M]-

397.12259

182.6

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

Chebi:61025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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