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]+ 433.160536 202.8
[M+Na]+ 455.142478 209.4
[M-H]- 431.145984 204.6
[M+NH4]+ 450.187083 206.5
[M+K]+ 471.116418 208.3
[M+H-H2O]+ 415.150520 188.2
[M+HCOO]- 477.151461 205.1
[M+CH3COO]- 491.167111 241.2
[M+Na-2H]- 453.127926 199.2
[M]+ 432.15271142 194.6
[M]- 432.15380858 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.