CID 15954051

Chembl380231

Structural Information

Molecular Formula
C24H24N4O8
SMILES
CC\1=NN(C(=O)/C1=C\C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C24H24N4O8/c1-13-18(23(32)28(26-13)17-7-5-4-6-8-17)9-16-11-27(24(33)25-22(16)31)21-10-19(35-15(3)30)20(36-21)12-34-14(2)29/h4-9,11,19-21H,10,12H2,1-3H3,(H,25,31,33)/b18-9-/t19-,20+,21+/m0/s1
InChIKey
PJVOXMALRXFADS-VYLJCTPUSA-N
Compound name
[(2R,3S,5R)-3-acetyloxy-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.15942 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16670 212.4
[M+Na]+ 519.14864 219.5
[M-H]- 495.15214 221.2
[M+NH4]+ 514.19324 215.0
[M+K]+ 535.12258 216.4
[M+H-H2O]+ 479.15668 202.5
[M+HCOO]- 541.15762 225.7
[M+CH3COO]- 555.17327 237.0
[M+Na-2H]- 517.13409 204.7
[M]+ 496.15887 216.6
[M]- 496.15997 216.6
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.