CID 172873443

Bth 1677

Structural Information

Molecular Formula
C25H44O20
SMILES
C(C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C25H44O20/c26-3-8-12(30)16(34)11(29)6(40-8)1-2-7-14(32)22(45-24-18(36)17(35)13(31)9(4-27)43-24)20(38)25(42-7)44-21-15(33)10(5-28)41-23(39)19(21)37/h6-39H,1-5H2/t6-,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-,23+,24-,25-/m0/s1
InChIKey
CSSZMNAVLOVGHU-ADIRODNXSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2426 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.24988 237.0
[M+Na]+ 687.23182 235.6
[M-H]- 663.23532 229.0
[M+NH4]+ 682.27642 235.9
[M+K]+ 703.20576 238.0
[M+H-H2O]+ 647.23986 234.9
[M+HCOO]- 709.24080 237.8
[M+CH3COO]- 723.25645 241.9
[M+Na-2H]- 685.21727 263.4
[M]+ 664.24205 232.1
[M]- 664.24315 232.1
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.