CID 171037430

Cmp-n-acetyl-9-o-acetyl-beta-neuraminate

Structural Information

Molecular Formula
C22H33N4O17P
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
InChI
InChI=1S/C22H33N4O17P/c1-8(27)24-14-10(29)5-22(20(34)35,42-18(14)15(31)11(30)6-39-9(2)28)43-44(37,38)40-7-12-16(32)17(33)19(41-12)26-4-3-13(23)25-21(26)36/h3-4,10-12,14-19,29-33H,5-7H2,1-2H3,(H,24,27)(H,34,35)(H,37,38)(H2,23,25,36)/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22+/m0/s1
InChIKey
ZMMQGPOJIJZZEV-BFFRMRRTSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.15784 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16512 228.0
[M+Na]+ 679.14706 231.2
[M+NH4]+ 674.19166 230.2
[M+K]+ 695.12100 231.8
[M-H]- 655.15056 223.4
[M+Na-2H]- 677.13251 242.7
[M]+ 656.15729 228.2
[M]- 656.15839 228.2
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.