CID 5496796

Uridine-5'-diphosphate-n-acetylmuramoyl-l-alanine

Structural Information

Molecular Formula
C23H36N4O20P2
SMILES
C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
InChI
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1
InChIKey
NTMMCWJNQNKACG-KBKUWGQMSA-N
Compound name
(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

62
Patents

750.13983 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.14711 242.3
[M+Na]+ 773.12905 241.0
[M-H]- 749.13255 242.6
[M+NH4]+ 768.17365 242.2
[M+K]+ 789.10299 238.6
[M+H-H2O]+ 733.13709 229.4
[M+HCOO]- 795.13803 243.8
[M+CH3COO]- 809.15368 247.6
[M+Na-2H]- 771.11450 257.8
[M]+ 750.13928 241.0
[M]- 750.14038 241.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe