CID 135434526

5,6-dihydroxy-2-[3-({[3-(2-phenylethyl)phenyl]methoxy}carbonylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C25H21N3O6S
SMILES
C1=CC=C(C=C1)CCC2=CC(=CC=C2)COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H21N3O6S/c29-20-19(24(31)32)27-22(28-23(20)30)21-18(11-12-35-21)26-25(33)34-14-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,11-13,29H,9-10,14H2,(H,26,33)(H,31,32)(H,27,28,30)
InChIKey
NVDSGMFXCKINID-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[3-(2-phenylethyl)phenyl]methoxycarbonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.1151 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12238 212.6
[M+Na]+ 514.10432 217.8
[M-H]- 490.10782 219.7
[M+NH4]+ 509.14892 216.1
[M+K]+ 530.07826 211.2
[M+H-H2O]+ 474.11236 202.6
[M+HCOO]- 536.11330 225.2
[M+CH3COO]- 550.12895 231.3
[M+Na-2H]- 512.08977 210.2
[M]+ 491.11455 215.1
[M]- 491.11565 215.1
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.