CID 135434590

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

Structural Information

Molecular Formula
C20H18N4O7S
SMILES
CC(=O)NCC1=CC=C(C=C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H18N4O7S/c1-10(25)21-8-11-2-4-12(5-3-11)9-31-20(30)22-13-6-7-32-16(13)17-23-14(19(28)29)15(26)18(27)24-17/h2-7,26H,8-9H2,1H3,(H,21,25)(H,22,30)(H,28,29)(H,23,24,27)
InChIKey
IOLDCJUFYQYUPF-UHFFFAOYSA-N
Compound name
2-[3-[[4-(acetamidomethyl)phenyl]methoxycarbonylamino]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

458.08963 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09691 201.9
[M+Na]+ 481.07885 206.7
[M-H]- 457.08235 206.2
[M+NH4]+ 476.12345 206.8
[M+K]+ 497.05279 202.2
[M+H-H2O]+ 441.08689 192.9
[M+HCOO]- 503.08783 215.2
[M+CH3COO]- 517.10348 228.1
[M+Na-2H]- 479.06430 199.6
[M]+ 458.08908 204.7
[M]- 458.09018 204.7
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.