CID 86278166

Refchem:398881

Structural Information

Molecular Formula
C24H42O22
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]([C@@H](CO)O)[C@H]([C@@H](C(=O)O)O)O)CO)CO)O)O)O)O
InChI
InChI=1S/C24H42O22/c25-1-5(29)18(11(32)14(35)21(39)40)44-23-16(37)12(33)20(7(3-27)42-23)46-24-17(38)13(34)19(8(4-28)43-24)45-22-15(36)10(31)9(30)6(2-26)41-22/h5-20,22-38H,1-4H2,(H,39,40)/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19-,20-,22-,23-,24-/m1/s1
InChIKey
XVYVCBHKMNSDPD-OYSFEZGVSA-N
Compound name
(2S,3S,4S,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

563
References

517
Patents

682.2168 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.22408 239.1
[M+Na]+ 705.20602 235.4
[M-H]- 681.20952 235.3
[M+NH4]+ 700.25062 238.1
[M+K]+ 721.17996 237.0
[M+H-H2O]+ 665.21406 232.2
[M+HCOO]- 727.21500 239.9
[M+CH3COO]- 741.23065 243.8
[M+Na-2H]- 703.19147 265.6
[M]+ 682.21625 238.0
[M]- 682.21735 238.0
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.