CID 118753595

Chembl3544786

Structural Information

Molecular Formula
C25H28N2O9
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H28N2O9/c1-2-3-14-25(36-22-19(30)17(28)18(29)20(35-22)21(31)32)23(33)26(15-10-6-4-7-11-15)27(24(25)34)16-12-8-5-9-13-16/h4-13,17-20,22,28-30H,2-3,14H2,1H3,(H,31,32)/t17-,18-,19+,20-,22?/m0/s1
InChIKey
SNZHHTBLYLBORW-QAKXDBDYSA-N
Compound name
(2S,3S,4S,5R)-6-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.17947 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.18675 216.7
[M+Na]+ 523.16869 225.5
[M+NH4]+ 518.21329 219.2
[M+K]+ 539.14263 223.6
[M-H]- 499.17219 219.1
[M+Na-2H]- 521.15414 219.1
[M]+ 500.17892 218.1
[M]- 500.18002 218.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.