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 154.7
[M+Na]+ 284.11047 161.4
[M-H]- 260.11397 153.7
[M+NH4]+ 279.15507 166.5
[M+K]+ 300.08441 161.3
[M+H-H2O]+ 244.11851 143.4
[M+HCOO]- 306.11945 164.4
[M+CH3COO]- 320.13510 201.1
[M+Na-2H]- 282.09592 153.8
[M]+ 261.12070 148.5
[M]- 261.12180 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

patents stripe