CID 15954514

Chembl382253

Structural Information

Molecular Formula
C30H30N6O7
SMILES
CC1=NN(C(=O)C1C(C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CN(C(=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)CO)O)C6=CC=CC=C6
InChI
InChI=1S/C30H30N6O7/c1-16-24(28(40)35(32-16)18-9-5-3-6-10-18)26(25-17(2)33-36(29(25)41)19-11-7-4-8-12-19)20-14-34(30(42)31-27(20)39)23-13-21(38)22(15-37)43-23/h3-12,14,21-26,37-38H,13,15H2,1-2H3,(H,31,39,42)/t21-,22+,23+,24?,25?,26?/m0/s1
InChIKey
ZRNMENLOYXEZTM-XWESOOCRSA-N
Compound name
5-[bis(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

586.2176 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.22488 232.9
[M+Na]+ 609.20682 238.8
[M-H]- 585.21032 244.4
[M+NH4]+ 604.25142 229.3
[M+K]+ 625.18076 233.5
[M+H-H2O]+ 569.21486 222.4
[M+HCOO]- 631.21580 240.5
[M+CH3COO]- 645.23145 237.5
[M+Na-2H]- 607.19227 219.9
[M]+ 586.21705 233.1
[M]- 586.21815 233.1
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.