CID 118753603

Chembl3544827

Structural Information

Molecular Formula
C25H28N2O9
SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C25H28N2O9/c1-2-3-9-17-22(31)26(14-7-5-4-6-8-14)27(23(17)32)15-10-12-16(13-11-15)35-25-20(30)18(28)19(29)21(36-25)24(33)34/h4-8,10-13,17-21,25,28-30H,2-3,9H2,1H3,(H,33,34)/t17?,18-,19-,20+,21-,25?/m0/s1
InChIKey
FZGHZGJYDHOYCK-DTDSBCHDSA-N
Compound name
(2S,3S,4S,5R)-6-[4-(4-butyl-3,5-dioxo-2-phenylpyrazolidin-1-yl)phenoxy]-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.18675 216.1
[M+Na]+ 523.16869 219.6
[M-H]- 499.17219 222.0
[M+NH4]+ 518.21329 217.1
[M+K]+ 539.14263 217.1
[M+H-H2O]+ 483.17673 206.1
[M+HCOO]- 545.17767 223.9
[M+CH3COO]- 559.19332 236.5
[M+Na-2H]- 521.15414 208.6
[M]+ 500.17892 215.7
[M]- 500.18002 215.7
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.