CID 135434707

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

Structural Information

Molecular Formula
C24H17N5O5S
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2CC(=O)NC4=CSC=C4C5=NC(=C(C(=O)N5)O)C(=O)O
InChI
InChI=1S/C24H17N5O5S/c30-18(10-29-17-9-5-4-8-15(17)26-22(29)13-6-2-1-3-7-13)25-16-12-35-11-14(16)21-27-19(24(33)34)20(31)23(32)28-21/h1-9,11-12,31H,10H2,(H,25,30)(H,33,34)(H,27,28,32)
InChIKey
HDMKFDVSIWKJHI-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-(2-phenylbenzimidazol-1-yl)acetyl]amino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.09503 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.10231 208.8
[M+Na]+ 510.08425 217.7
[M-H]- 486.08775 216.7
[M+NH4]+ 505.12885 213.3
[M+K]+ 526.05819 210.6
[M+H-H2O]+ 470.09229 200.4
[M+HCOO]- 532.09323 221.3
[M+CH3COO]- 546.10888 216.4
[M+Na-2H]- 508.06970 207.3
[M]+ 487.09448 212.8
[M]- 487.09558 212.8
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.