CID 181804

Heterodendrin

Structural Information

Molecular Formula
C11H19NO6
SMILES
CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1
InChIKey
CQWWASNOGSDPRL-MPVQUNCYSA-N
Compound name
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

261.12125 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.128526 154.7
[M+Na]+ 284.110468 161.4
[M-H]- 260.113974 153.7
[M+NH4]+ 279.155073 166.5
[M+K]+ 300.084408 161.3
[M+H-H2O]+ 244.118510 143.4
[M+HCOO]- 306.119451 164.4
[M+CH3COO]- 320.135101 201.1
[M+Na-2H]- 282.095916 153.8
[M]+ 261.12070142 148.5
[M]- 261.12179858 148.5
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.