CID 135434714

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

Structural Information

Molecular Formula
C25H18N4O5S
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC(=O)NC4=CSC=C4C5=NC(=C(C(=O)N5)O)C(=O)O
InChI
InChI=1S/C25H18N4O5S/c30-19(10-15-14-8-4-5-9-17(14)27-20(15)13-6-2-1-3-7-13)26-18-12-35-11-16(18)23-28-21(25(33)34)22(31)24(32)29-23/h1-9,11-12,27,31H,10H2,(H,26,30)(H,33,34)(H,28,29,32)
InChIKey
LZDCOYAAUSHKAW-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-(2-phenyl-1H-indol-3-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

486.0998 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.10708 209.0
[M+Na]+ 509.08902 217.0
[M-H]- 485.09252 216.5
[M+NH4]+ 504.13362 214.2
[M+K]+ 525.06296 209.4
[M+H-H2O]+ 469.09706 201.2
[M+HCOO]- 531.09800 220.9
[M+CH3COO]- 545.11365 216.2
[M+Na-2H]- 507.07447 206.8
[M]+ 486.09925 211.3
[M]- 486.10035 211.3
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.