CID 444727

1-3 sugar ring of pentamannosyl 6-phosphate

Structural Information

Molecular Formula
C18H33O19P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
InChIKey
HDQMHAJOIVYOIP-NAVBLJQLSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1354 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14268 219.2
[M+Na]+ 607.12462 218.3
[M-H]- 583.12812 213.2
[M+NH4]+ 602.16922 218.1
[M+K]+ 623.09856 218.8
[M+H-H2O]+ 567.13266 213.7
[M+HCOO]- 629.13360 220.5
[M+CH3COO]- 643.14925 225.0
[M+Na-2H]- 605.11007 240.7
[M]+ 584.13485 209.5
[M]- 584.13595 209.5
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

No patent data available for this compound.