CID 53262310

2-o-[alpha-d-mannopyranosyl-(1->2)-alpha-d-glucopyranosyl]-3-o-phosphonato-d-glycerate(3-)

Structural Information

Molecular Formula
C15H27O17P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H](COP(=O)(O)O)C(=O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1
InChIKey
JGKAZLJSKYSZED-MQZSKFSESA-N
Compound name
(2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-phosphonooxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.09857 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.10585 204.0
[M+Na]+ 533.08779 203.3
[M-H]- 509.09129 199.4
[M+NH4]+ 528.13239 203.2
[M+K]+ 549.06173 201.7
[M+H-H2O]+ 493.09583 194.7
[M+HCOO]- 555.09677 205.9
[M+CH3COO]- 569.11242 230.5
[M+Na-2H]- 531.07324 224.1
[M]+ 510.09802 197.6
[M]- 510.09912 197.6
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.