PubChemLite - 1,6-anhydro-n-acetylmuramic acid (C11H17NO7)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C

InChI

InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1

InChIKey

ZFEGYUMHFZOYIY-YVNCZSHWSA-N

Compound name

(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]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]+	276.10778	158.7
[M+Na]+	298.08972	162.9
[M-H]-	274.09322	159.7
[M+NH4]+	293.13432	173.6
[M+K]+	314.06366	164.9
[M+H-H2O]+	258.09776	154.3
[M+HCOO]-	320.09870	171.8
[M+CH3COO]-	334.11435	197.6
[M+Na-2H]-	296.07517	160.2
[M]+	275.09995	159.9
[M]-	275.10105	159.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

276.10778

158.7

[M+Na]+

298.08972

162.9

[M-H]-

274.09322

159.7

[M+NH4]+

293.13432

173.6

[M+K]+

314.06366

164.9

[M+H-H2O]+

258.09776

154.3

[M+HCOO]-

320.09870

171.8

[M+CH3COO]-

334.11435

197.6

[M+Na-2H]-

296.07517

160.2

[M]+

275.09995

159.9

[M]-

275.10105

159.9

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

1,6-anhydro-n-acetylmuramic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe