CID 135434460

5,6-dihydroxy-2-[3-(1-phenylethoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
CC(C1=CC=CC=C1)OC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O6S/c1-9(10-5-3-2-4-6-10)27-18(26)19-11-7-8-28-14(11)15-20-12(17(24)25)13(22)16(23)21-15/h2-9,22H,1H3,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
ONUXWMYGYYTFQT-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 188.7
[M+Na]+ 424.05737 194.8
[M-H]- 400.06087 193.1
[M+NH4]+ 419.10197 196.3
[M+K]+ 440.03131 190.1
[M+H-H2O]+ 384.06541 180.4
[M+HCOO]- 446.06635 201.4
[M+CH3COO]- 460.08200 214.1
[M+Na-2H]- 422.04282 186.5
[M]+ 401.06760 190.6
[M]- 401.06870 190.6
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.