CID 122391250

Chebi:133015

Structural Information

Molecular Formula
C22H34O21
SMILES
C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H](CO[C@@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O)C(=O)O)O)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H34O21/c23-3-1-37-20(6(26)5(3)25)42-14-8(28)16(18(34)35)43-22(11(14)31)40-12-4(24)2-38-21(10(12)30)41-13-7(27)15(17(32)33)39-19(36)9(13)29/h3-16,19-31,36H,1-2H2,(H,32,33)(H,34,35)/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,14+,15+,16+,19-,20-,21-,22-/m1/s1
InChIKey
CAVIIIPJYUUTCB-ZFQROKMVSA-N
Compound name
(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5R)-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,5-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

634.15924 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.16652 231.4
[M+Na]+ 657.14846 231.0
[M+NH4]+ 652.19306 231.1
[M+K]+ 673.12240 238.1
[M-H]- 633.15196 224.0
[M+Na-2H]- 655.13391 253.6
[M]+ 634.15869 229.1
[M]- 634.15979 229.1
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.