CID 135434498

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

Structural Information

Molecular Formula
C20H16N4O6S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCOC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H16N4O6S/c25-15-14(19(27)28)23-17(24-18(15)26)16-13(6-8-31-16)22-20(29)30-7-5-10-9-21-12-4-2-1-3-11(10)12/h1-4,6,8-9,21,25H,5,7H2,(H,22,29)(H,27,28)(H,23,24,26)
InChIKey
XUJLICGSRNNEJG-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[2-(1H-indol-3-yl)ethoxycarbonylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.07904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08632 196.5
[M+Na]+ 463.06826 204.5
[M-H]- 439.07176 200.7
[M+NH4]+ 458.11286 203.9
[M+K]+ 479.04220 198.5
[M+H-H2O]+ 423.07630 189.4
[M+HCOO]- 485.07724 209.1
[M+CH3COO]- 499.09289 204.5
[M+Na-2H]- 461.05371 195.2
[M]+ 440.07849 200.5
[M]- 440.07959 200.5
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.