CID 135434409

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

Structural Information

Molecular Formula
C20H16N4O5S
SMILES
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H16N4O5S/c1-9-11(10-4-2-3-5-12(10)21-9)8-14(25)22-13-6-7-30-17(13)18-23-15(20(28)29)16(26)19(27)24-18/h2-7,21,26H,8H2,1H3,(H,22,25)(H,28,29)(H,23,24,27)
InChIKey
HUGMXYBWYVMJEI-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(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

424.08414 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09142 195.5
[M+Na]+ 447.07336 204.7
[M-H]- 423.07686 200.1
[M+NH4]+ 442.11796 203.9
[M+K]+ 463.04730 197.8
[M+H-H2O]+ 407.08140 188.8
[M+HCOO]- 469.08234 207.8
[M+CH3COO]- 483.09799 203.9
[M+Na-2H]- 445.05881 193.0
[M]+ 424.08359 198.7
[M]- 424.08469 198.7
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.