CID 9846130

P6xay84w8g

Structural Information

Molecular Formula
C17H31NO12
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](CN[C@@H]3CO)O)CO)O)O)O
InChI
InChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1
InChIKey
WLDBVPWSCOUGQI-ZMMVPWHFSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

441.18463 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.19191 199.5
[M+Na]+ 464.17385 201.3
[M+NH4]+ 459.21845 198.6
[M+K]+ 480.14779 207.0
[M-H]- 440.17735 197.7
[M+Na-2H]- 462.15930 191.5
[M]+ 441.18408 198.0
[M]- 441.18518 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe