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 222.7
[M+Na]+ 653.13142 221.8
[M-H]- 629.13492 219.3
[M+NH4]+ 648.17602 222.2
[M+K]+ 669.10536 221.3
[M+H-H2O]+ 613.13946 209.6
[M+HCOO]- 675.14040 224.2
[M+CH3COO]- 689.15605 228.5
[M+Na-2H]- 651.11687 238.8
[M]+ 630.14165 224.4
[M]- 630.14275 224.4
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

patents stripe