CID 135434736

5,6-dihydroxy-2-[4-[[3-[(2-phenylacetyl)amino]phenyl]sulfonylcarbamoylamino]-3-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C24H19N5O8S2
SMILES
C1=CC=C(C=C1)CC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C24H19N5O8S2/c30-18(9-13-5-2-1-3-6-13)25-14-7-4-8-15(10-14)39(36,37)29-24(35)26-17-12-38-11-16(17)21-27-19(23(33)34)20(31)22(32)28-21/h1-8,10-12,31H,9H2,(H,25,30)(H,33,34)(H2,26,29,35)(H,27,28,32)
InChIKey
QRBZIRAIEGWEET-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[3-[(2-phenylacetyl)amino]phenyl]sulfonylcarbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.0675 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.07478 222.2
[M+Na]+ 592.05672 224.8
[M-H]- 568.06022 228.3
[M+NH4]+ 587.10132 221.5
[M+K]+ 608.03066 219.0
[M+H-H2O]+ 552.06476 213.5
[M+HCOO]- 614.06570 230.0
[M+CH3COO]- 628.08135 247.1
[M+Na-2H]- 590.04217 224.7
[M]+ 569.06695 223.3
[M]- 569.06805 223.3
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.