CID 122197535

Chembl3707283

Structural Information

Molecular Formula
C29H44O28
SMILES
CCOC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)OCO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)OCO)O)O)O)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)OCO)O)O)O
InChI
InChI=1S/C29H44O28/c1-2-47-24(44)20-16(53-27-12(39)6(33)7(34)18(55-27)23(43)48-3-30)9(36)13(40)29(56-20)54-17-10(37)14(41)28(57-21(17)26(46)50-5-32)52-15-8(35)11(38)22(42)51-19(15)25(45)49-4-31/h6-22,27-42H,2-5H2,1H3/t6-,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,27-,28-,29-/m0/s1
InChIKey
MTIIUKRETHUFRF-KLJDHDAFSA-N
Compound name
hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-ethoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

840.2019 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.20918 267.2
[M+Na]+ 863.19112 262.4
[M-H]- 839.19462 264.7
[M+NH4]+ 858.23572 266.0
[M+K]+ 879.16506 262.8
[M+H-H2O]+ 823.19916 264.4
[M+HCOO]- 885.20010 267.2
[M+CH3COO]- 899.21575 270.5
[M+Na-2H]- 861.17657 293.9
[M]+ 840.20135 262.2
[M]- 840.20245 262.2
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.