CID 6088720

(e,4e)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid

Structural Information

Molecular Formula
C14H17NO10
SMILES
C(C1C(C(C(C(O1)O/C(=C(\CC(=O)O)/C=C/C(=O)O)/C#N)O)O)O)O
InChI
InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6-
InChIKey
LABCALMTQNDOAI-RPRRTJJHSA-N
Compound name
(E,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08524 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09252 176.1
[M+Na]+ 382.07446 180.4
[M-H]- 358.07796 172.0
[M+NH4]+ 377.11906 182.0
[M+K]+ 398.04840 180.3
[M+H-H2O]+ 342.08250 164.2
[M+HCOO]- 404.08344 181.6
[M+CH3COO]- 418.09909 212.8
[M+Na-2H]- 380.05991 171.1
[M]+ 359.08469 168.9
[M]- 359.08579 168.9
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

No patent data available for this compound.