CID 4479450

Zinc00897474

Structural Information

Molecular Formula
C11H19NO6
SMILES
CC(C)C(C#N)OC1C(C(C(C(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
InChIKey
CQWWASNOGSDPRL-UHFFFAOYSA-N
Compound name
3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

261.12125 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12853 155.1
[M+Na]+ 284.11047 161.5
[M+NH4]+ 279.15507 156.0
[M+K]+ 300.08441 157.7
[M-H]- 260.11397 146.5
[M+Na-2H]- 282.09592 151.6
[M]+ 261.12070 152.2
[M]- 261.12180 152.2
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

patents stripe