CID 53481387

Cmp-n-glycoloylneuraminate

Structural Information

Molecular Formula
C20H31N4O17P
SMILES
C1[C@@H](C([C@@H](O[C@@]1(C(=O)O)O)[C@H]([C@H](COP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O)NC(=O)CO)O
InChI
InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+,20-/m0/s1
InChIKey
AOOQVSNKZOZOHI-LBTQWYOJSA-N
Compound name
(2S,4S,6R)-6-[(1S,2S)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

630.1422 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.14948 222.2
[M+Na]+ 653.13142 225.2
[M+NH4]+ 648.17602 224.2
[M+K]+ 669.10536 226.0
[M-H]- 629.13492 217.2
[M+Na-2H]- 651.11687 235.8
[M]+ 630.14165 222.1
[M]- 630.14275 222.1
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.