CID 135434690

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

Structural Information

Molecular Formula
C20H16N4O5S
SMILES
CN1C=C(C2=CC=CC=C21)CC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H16N4O5S/c1-24-7-10(11-4-2-3-5-14(11)24)6-15(25)21-13-9-30-8-12(13)18-22-16(20(28)29)17(26)19(27)23-18/h2-5,7-9,26H,6H2,1H3,(H,21,25)(H,28,29)(H,22,23,27)
InChIKey
GDJUEPLWSFCLNT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[[2-(1-methylindol-3-yl)acetyl]amino]thiophen-3-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09142 196.1
[M+Na]+ 447.07336 205.7
[M-H]- 423.07686 201.9
[M+NH4]+ 442.11796 205.1
[M+K]+ 463.04730 199.5
[M+H-H2O]+ 407.08140 189.0
[M+HCOO]- 469.08234 209.8
[M+CH3COO]- 483.09799 205.1
[M+Na-2H]- 445.05881 193.8
[M]+ 424.08359 200.9
[M]- 424.08469 200.9
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.