CID 118753532

Chembl3544518

Structural Information

Molecular Formula
C20H22N2O8
SMILES
CC(C#N)C1=CC(=CC(=C1)C(C)(C)C#N)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C20H22N2O8/c1-9(7-21)10-4-11(6-12(5-10)20(2,3)8-22)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h4-6,9,13-16,19,23-25H,1-3H3,(H,26,27)/t9?,13-,14-,15+,16-,19?/m0/s1
InChIKey
YTOXSWLGTVZLAU-SJNFCFLSSA-N
Compound name
(2S,3S,4S,5R)-6-[3-(1-cyanoethyl)-5-(2-cyanopropan-2-yl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1376 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14488 199.6
[M+Na]+ 441.12682 204.3
[M+NH4]+ 436.17142 196.1
[M+K]+ 457.10076 198.3
[M-H]- 417.13032 187.7
[M+Na-2H]- 439.11227 194.1
[M]+ 418.13705 195.3
[M]- 418.13815 195.3
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.