CID 135434529

2-[3-[(3-benzyloxyphenyl)methoxycarbonylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C24H19N3O7S
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C24H19N3O7S/c28-19-18(23(30)31)26-21(27-22(19)29)20-17(9-10-35-20)25-24(32)34-13-15-7-4-8-16(11-15)33-12-14-5-2-1-3-6-14/h1-11,28H,12-13H2,(H,25,32)(H,30,31)(H,26,27,29)
InChIKey
XEYGBWUASZUHOH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(3-phenylmethoxyphenyl)methoxycarbonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.09436 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10164 210.6
[M+Na]+ 516.08358 215.7
[M-H]- 492.08708 217.8
[M+NH4]+ 511.12818 213.8
[M+K]+ 532.05752 210.3
[M+H-H2O]+ 476.09162 200.5
[M+HCOO]- 538.09256 223.7
[M+CH3COO]- 552.10821 230.8
[M+Na-2H]- 514.06903 209.0
[M]+ 493.09381 214.1
[M]- 493.09491 214.1
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.