CID 90658379

Udp-alpha-d-mannac3nama

Structural Information

Molecular Formula
C19H29N5O17P2
SMILES
CC(=N[C@@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)C(=O)O)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)N
InChI
InChI=1S/C19H29N5O17P2/c1-6(20)21-10-11(22-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)24-4-3-9(26)23-19(24)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H2,20,21)(H,22,25)(H,30,31)(H,33,34)(H,35,36)(H,23,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1
InChIKey
MZPFKUNCKIWISV-ZVWGYSLJSA-N
Compound name
(2S,3S,4R,5S,6R)-5-acetamido-4-(1-aminoethylideneamino)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

661.1034 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.11068 229.1
[M+Na]+ 684.09262 228.8
[M-H]- 660.09612 227.4
[M+NH4]+ 679.13722 229.0
[M+K]+ 700.06656 227.9
[M+H-H2O]+ 644.10066 216.5
[M+HCOO]- 706.10160 230.9
[M+CH3COO]- 720.11725 235.0
[M+Na-2H]- 682.07807 244.2
[M]+ 661.10285 228.3
[M]- 661.10395 228.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.