CID 135434573

5,6-dihydroxy-2-[3-(2-(1,2,3,4-tetrahydroisoquinolyl)acetylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
C1CNC(C2=CC=CC=C21)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H18N4O5S/c25-14(9-13-11-4-2-1-3-10(11)5-7-21-13)22-12-6-8-30-17(12)18-23-15(20(28)29)16(26)19(27)24-18/h1-4,6,8,13,21,26H,5,7,9H2,(H,22,25)(H,28,29)(H,23,24,27)
InChIKey
SUDDCNZLOYPOON-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0998 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 194.0
[M+Na]+ 449.08902 199.6
[M-H]- 425.09252 196.0
[M+NH4]+ 444.13362 199.6
[M+K]+ 465.06296 192.5
[M+H-H2O]+ 409.09706 185.9
[M+HCOO]- 471.09800 201.1
[M+CH3COO]- 485.11365 200.2
[M+Na-2H]- 447.07447 192.6
[M]+ 426.09925 191.6
[M]- 426.10035 191.6
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.