CID 53477814

N-acetylneuraminate 9-phosphate

Structural Information

Molecular Formula
C11H20NO12P
SMILES
CC(=O)N[C@H]1[C@@H](CC(O[C@@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O
InChI
InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6-,7+,8-,9+,11?/m1/s1
InChIKey
SQMNIXJSBCSNCI-KHLKYKDFSA-N
Compound name
(4R,5S,6S)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

322
Patents

389.07233 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07961 177.5
[M+Na]+ 412.06155 178.1
[M-H]- 388.06505 170.3
[M+NH4]+ 407.10615 178.4
[M+K]+ 428.03549 181.6
[M+H-H2O]+ 372.06959 171.0
[M+HCOO]- 434.07053 188.1
[M+CH3COO]- 448.08618 208.6
[M+Na-2H]- 410.04700 175.5
[M]+ 389.07178 175.9
[M]- 389.07288 175.9
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.