CID 135434574

2-(3-{[1-(diphenylmethyl)azetidin-3-yl]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H22N4O5S
SMILES
C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=C(SC=C4)C5=NC(=C(C(=O)N5)O)C(=O)O
InChI
InChI=1S/C26H22N4O5S/c31-21-19(26(34)35)28-23(29-25(21)33)22-18(11-12-36-22)27-24(32)17-13-30(14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17,20,31H,13-14H2,(H,27,32)(H,34,35)(H,28,29,33)
InChIKey
AGHQVUJSLDUMMX-UHFFFAOYSA-N
Compound name
2-[3-[(1-benzhydrylazetidine-3-carbonyl)amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.1311 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.13838 214.9
[M+Na]+ 525.12032 216.2
[M-H]- 501.12382 222.1
[M+NH4]+ 520.16492 209.6
[M+K]+ 541.09426 213.5
[M+H-H2O]+ 485.12836 197.5
[M+HCOO]- 547.12930 222.4
[M+CH3COO]- 561.14495 218.9
[M+Na-2H]- 523.10577 209.7
[M]+ 502.13055 221.4
[M]- 502.13165 221.4
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.