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 266.8
[M+Na]+ 867.25882 262.6
[M-H]- 843.26232 264.5
[M+NH4]+ 862.30342 266.0
[M+K]+ 883.23276 265.2
[M+H-H2O]+ 827.26686 263.7
[M+HCOO]- 889.26780 267.1
[M+CH3COO]- 903.28345 270.3
[M+Na-2H]- 865.24427 295.6
[M]+ 844.26905 263.2
[M]- 844.27015 263.2
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.