CID 137333922

D-cellopentaonate

Structural Information

Molecular Formula
C30H52O27
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)CO)CO)CO)O)O)O)O
InChI
InChI=1S/C30H52O27/c31-1-6(36)22(13(39)17(43)26(48)49)54-28-19(45)14(40)24(8(3-33)51-28)56-30-21(47)16(42)25(10(5-35)53-30)57-29-20(46)15(41)23(9(4-34)52-29)55-27-18(44)12(38)11(37)7(2-32)50-27/h6-25,27-47H,1-5H2,(H,48,49)/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,27+,28+,29+,30+/m1/s1
InChIKey
FSTNTTWISJSANC-GGMNNXMPSA-N
Compound name
(2R,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.2696 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.27688 262.4
[M+Na]+ 867.25882 263.2
[M+NH4]+ 862.30342 263.8
[M+K]+ 883.23276 268.6
[M-H]- 843.26232 257.4
[M+Na-2H]- 865.24427 287.5
[M]+ 844.26905 262.2
[M]- 844.27015 262.2
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.