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 235.0
[M+Na]+ 657.14846 231.9
[M-H]- 633.15196 228.6
[M+NH4]+ 652.19306 233.7
[M+K]+ 673.12240 234.0
[M+H-H2O]+ 617.15650 231.3
[M+HCOO]- 679.15744 235.7
[M+CH3COO]- 693.17309 239.8
[M+Na-2H]- 655.13391 260.5
[M]+ 634.15869 231.9
[M]- 634.15979 231.9
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.