CID 90658186

3-deoxy-d-glycero-beta-d-galacto-nonulosonate 9-phosphate(3-)

Structural Information

Molecular Formula
C9H17O12P
SMILES
C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKey
KIZXPTJSEKWTPW-YOQZMRDMSA-N
Compound name
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

348.04578 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05306 168.8
[M+Na]+ 371.03500 170.6
[M-H]- 347.03850 160.5
[M+NH4]+ 366.07960 176.5
[M+K]+ 387.00894 173.2
[M+H-H2O]+ 331.04304 162.8
[M+HCOO]- 393.04398 178.8
[M+CH3COO]- 407.05963 195.3
[M+Na-2H]- 369.02045 167.5
[M]+ 348.04523 166.9
[M]- 348.04633 166.9
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.