CID 502930

2-[3-(benzyloxycarbonylamino)-2-thienyl]-5-hydroxy-6-methoxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
COC1=NC(=NC(=C1O)C(=O)O)C2=C(C=CS2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H15N3O6S/c1-26-16-13(22)12(17(23)24)20-15(21-16)14-11(7-8-28-14)19-18(25)27-9-10-5-3-2-4-6-10/h2-8,22H,9H2,1H3,(H,19,25)(H,23,24)
InChIKey
RXENGWDUSWKKKP-UHFFFAOYSA-N
Compound name
5-hydroxy-6-methoxy-2-[3-(phenylmethoxycarbonylamino)thiophen-2-yl]pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

401.06815 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 189.0
[M+Na]+ 424.05737 195.7
[M-H]- 400.06087 194.7
[M+NH4]+ 419.10197 197.4
[M+K]+ 440.03131 191.7
[M+H-H2O]+ 384.06541 180.1
[M+HCOO]- 446.06635 204.1
[M+CH3COO]- 460.08200 215.7
[M+Na-2H]- 422.04282 188.2
[M]+ 401.06760 193.9
[M]- 401.06870 193.9
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

patents stripe