CID 135434474

5,6-dihydroxy-2-[3-[[2-(5-methoxy-2-methyl-1h-indol-3-yl)acetyl]amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H18N4O6S
SMILES
CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C21H18N4O6S/c1-9-11(12-7-10(31-2)3-4-13(12)22-9)8-15(26)23-14-5-6-32-18(14)19-24-16(21(29)30)17(27)20(28)25-19/h3-7,22,27H,8H2,1-2H3,(H,23,26)(H,29,30)(H,24,25,28)
InChIKey
FRSZXZRYYSSUEG-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0947 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10198 202.6
[M+Na]+ 477.08392 211.5
[M-H]- 453.08742 207.3
[M+NH4]+ 472.12852 209.8
[M+K]+ 493.05786 205.4
[M+H-H2O]+ 437.09196 195.8
[M+HCOO]- 499.09290 214.6
[M+CH3COO]- 513.10855 225.2
[M+Na-2H]- 475.06937 199.4
[M]+ 454.09415 207.7
[M]- 454.09525 207.7
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.