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]+ 845.276876 266.8
[M+Na]+ 867.258818 262.6
[M-H]- 843.262324 264.5
[M+NH4]+ 862.303423 266.0
[M+K]+ 883.232758 265.2
[M+H-H2O]+ 827.266860 263.7
[M+HCOO]- 889.267801 267.1
[M+CH3COO]- 903.283451 270.3
[M+Na-2H]- 865.244266 295.6
[M]+ 844.26905142 263.2
[M]- 844.27014858 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.