CID 6122810

(z)-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Structural Information

Molecular Formula
C11H17NO7
SMILES
C(/C=C(\CO)/C#N)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1-
InChIKey
FWAYDNJCBHNWQD-BHQIHCQQSA-N
Compound name
(Z)-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

275.1005 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10778 156.8
[M+Na]+ 298.08972 163.4
[M-H]- 274.09322 154.5
[M+NH4]+ 293.13432 167.3
[M+K]+ 314.06366 162.2
[M+H-H2O]+ 258.09776 145.3
[M+HCOO]- 320.09870 166.3
[M+CH3COO]- 334.11435 199.2
[M+Na-2H]- 296.07517 156.6
[M]+ 275.09995 150.2
[M]- 275.10105 150.2
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