CID 10531760

Cmp-deaminoneuraminate

Structural Information

Molecular Formula
C18H28N3O16P
SMILES
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1
InChIKey
SFLGTPJBQWRIMH-ZBOJUINDSA-N
Compound name
(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

33
Patents

573.1207 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.12798 212.9
[M+Na]+ 596.10992 215.3
[M+NH4]+ 591.15452 214.0
[M+K]+ 612.08386 217.1
[M-H]- 572.11342 206.9
[M+Na-2H]- 594.09537 224.9
[M]+ 573.12015 211.8
[M]- 573.12125 211.8
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