CID 441467

Lotaustralin

Structural Information

Molecular Formula
C11H19NO6
SMILES
CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1
InChIKey
WEWBWVMTOYUPHH-QHAQEBJBSA-N
Compound name
(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

48
References

340
Patents

261.12125 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.128526 155.3
[M+Na]+ 284.110468 162.7
[M-H]- 260.113974 154.5
[M+NH4]+ 279.155073 167.3
[M+K]+ 300.084408 162.2
[M+H-H2O]+ 244.118510 144.5
[M+HCOO]- 306.119451 165.4
[M+CH3COO]- 320.135101 199.8
[M+Na-2H]- 282.095916 157.5
[M]+ 261.12070142 149.8
[M]- 261.12179858 149.8
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