PubChemLite - Udp-n-acetylmuraminate (C20H31N3O19P2)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C

InChI

InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)

InChIKey

NQBRVZNDBBMBLJ-UHFFFAOYSA-N

Compound name

2-[3-acetamido-2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-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]+	680.10998	227.9
[M+Na]+	702.09192	231.5
[M+NH4]+	697.13652	229.6
[M+K]+	718.06586	232.6
[M-H]-	678.09542	223.0
[M+Na-2H]-	700.07737	239.2
[M]+	679.10215	227.5
[M]-	679.10325	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.10998

227.9

[M+Na]+

702.09192

231.5

[M+NH4]+

697.13652

229.6

[M+K]+

718.06586

232.6

[M-H]-

678.09542

223.0

[M+Na-2H]-

700.07737

239.2

[M]+

679.10215

227.5

[M]-

679.10325

227.5

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

Udp-n-acetylmuraminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe