PubChemLite - N-acetyl-d-muramoyl-l-alaninate (C14H24N2O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14?/m0/s1

InChIKey

ICMUIFDBEVJCQA-HAFAVUGZSA-N

Compound name

(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic 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]+	365.15548	181.3
[M+Na]+	387.13742	182.5
[M+NH4]+	382.18202	181.0
[M+K]+	403.11136	185.9
[M-H]-	363.14092	177.1
[M+Na-2H]-	385.12287	175.6
[M]+	364.14765	179.0
[M]-	364.14875	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.15548

181.3

[M+Na]+

387.13742

182.5

[M+NH4]+

382.18202

181.0

[M+K]+

403.11136

185.9

[M-H]-

363.14092

177.1

[M+Na-2H]-

385.12287

175.6

[M]+

364.14765

179.0

[M]-

364.14875

179.0

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

N-acetyl-d-muramoyl-l-alaninate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe