CID 118753628

Chembl3544901

Structural Information

Molecular Formula
C21H24N2O8
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)(C)C#N
InChI
InChI=1S/C21H24N2O8/c1-20(2,8-22)11-5-10(6-12(7-11)21(3,4)9-23)18(29)31-19-15(26)13(24)14(25)16(30-19)17(27)28/h5-7,13-16,19,24-26H,1-4H3,(H,27,28)/t13-,14-,15+,16-,19?/m0/s1
InChIKey
SENNRTZYHFPXIH-JKPQCYAASA-N
Compound name
(2S,3S,4S,5R)-6-[3,5-bis(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

432.15326 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16054 202.8
[M+Na]+ 455.14248 209.4
[M-H]- 431.14598 204.6
[M+NH4]+ 450.18708 206.5
[M+K]+ 471.11642 208.3
[M+H-H2O]+ 415.15052 188.2
[M+HCOO]- 477.15146 205.1
[M+CH3COO]- 491.16711 241.2
[M+Na-2H]- 453.12793 199.2
[M]+ 432.15271 194.6
[M]- 432.15381 194.6
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.