CID 11128

Linamarin

Structural Information

Molecular Formula
C10H17NO6
SMILES
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey
QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Compound name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

136
References

1012
Patents

247.10559 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11287 151.4
[M+Na]+ 270.09481 159.2
[M-H]- 246.09831 150.8
[M+NH4]+ 265.13941 163.9
[M+K]+ 286.06875 158.9
[M+H-H2O]+ 230.10285 140.7
[M+HCOO]- 292.10379 161.8
[M+CH3COO]- 306.11944 197.1
[M+Na-2H]- 268.08026 154.1
[M]+ 247.10504 145.6
[M]- 247.10614 145.6
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