CID 656501

Cmp-n-glycoloyl-beta-neuraminic acid

Structural Information

Molecular Formula
C20H31N4O17P
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)NC(=O)CO)O
InChI
InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKey
HOEWKBQADMRCLO-UIUGZIMDSA-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-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

269
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

literature stripe

Patent stripe

patents stripe