PubChemLite - N-acetyl-muramic acid (C11H19NO8)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O

InChI

InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

InChIKey

MNLRQHMNZILYPY-MKFCKLDKSA-N

Compound name

(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic 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]+	294.11833	162.9
[M+Na]+	316.10027	166.4
[M-H]-	292.10377	161.3
[M+NH4]+	311.14487	173.7
[M+K]+	332.07421	167.4
[M+H-H2O]+	276.10831	156.9
[M+HCOO]-	338.10925	175.3
[M+CH3COO]-	352.12490	197.8
[M+Na-2H]-	314.08572	160.7
[M]+	293.11050	161.5
[M]-	293.11160	161.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

294.11833

162.9

[M+Na]+

316.10027

166.4

[M-H]-

292.10377

161.3

[M+NH4]+

311.14487

173.7

[M+K]+

332.07421

167.4

[M+H-H2O]+

276.10831

156.9

[M+HCOO]-

338.10925

175.3

[M+CH3COO]-

352.12490

197.8

[M+Na-2H]-

314.08572

160.7

[M]+

293.11050

161.5

[M]-

293.11160

161.5

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

N-acetyl-muramic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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