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

3
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

patents stripe