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]+ 419.144876 197.8
[M+Na]+ 441.126818 204.5
[M-H]- 417.130324 199.4
[M+NH4]+ 436.171423 201.7
[M+K]+ 457.100758 203.0
[M+H-H2O]+ 401.134860 182.8
[M+HCOO]- 463.135801 200.6
[M+CH3COO]- 477.151451 239.7
[M+Na-2H]- 439.112266 192.9
[M]+ 418.13705142 189.4
[M]- 418.13814858 189.4
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.