CID 135434436

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

Structural Information

Molecular Formula
C20H15N3O5S2
SMILES
CC1=C(SC2=CC=CC=C12)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H15N3O5S2/c1-9-10-4-2-3-5-12(10)30-13(9)8-14(24)21-11-6-7-29-17(11)18-22-15(20(27)28)16(25)19(26)23-18/h2-7,25H,8H2,1H3,(H,21,24)(H,27,28)(H,22,23,26)
InChIKey
JZMXPAKVWDKIMY-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-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

441.04532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05260 198.2
[M+Na]+ 464.03454 208.0
[M-H]- 440.03804 204.5
[M+NH4]+ 459.07914 208.3
[M+K]+ 480.00848 201.0
[M+H-H2O]+ 424.04258 193.0
[M+HCOO]- 486.04352 208.1
[M+CH3COO]- 500.05917 207.0
[M+Na-2H]- 462.01999 195.8
[M]+ 441.04477 203.9
[M]- 441.04587 203.9
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.