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

15
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 200.2
[M+Na]+ 464.17385 200.8
[M-H]- 440.17735 197.8
[M+NH4]+ 459.21845 201.1
[M+K]+ 480.14779 201.1
[M+H-H2O]+ 424.18189 193.8
[M+HCOO]- 486.18283 198.9
[M+CH3COO]- 500.19848 218.1
[M+Na-2H]- 462.15930 219.9
[M]+ 441.18408 195.2
[M]- 441.18518 195.2
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.