CID 135434444

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

Structural Information

Molecular Formula
C26H20N4O5S
SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CC(=O)NC4=C(SC=C4)C5=NC(=C(C(=O)N5)O)C(=O)O
InChI
InChI=1S/C26H20N4O5S/c31-20(27-18-10-11-36-23(18)24-28-21(26(34)35)22(32)25(33)29-24)12-16-14-30(13-15-6-2-1-3-7-15)19-9-5-4-8-17(16)19/h1-11,14,32H,12-13H2,(H,27,31)(H,34,35)(H,28,29,33)
InChIKey
GQFNUPAFBWLZLR-UHFFFAOYSA-N
Compound name
2-[3-[[2-(1-benzylindol-3-yl)acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.11545 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.12273 214.0
[M+Na]+ 523.10467 222.0
[M-H]- 499.10817 222.6
[M+NH4]+ 518.14927 219.3
[M+K]+ 539.07861 214.8
[M+H-H2O]+ 483.11271 205.7
[M+HCOO]- 545.11365 227.0
[M+CH3COO]- 559.12930 221.4
[M+Na-2H]- 521.09012 211.6
[M]+ 500.11490 218.2
[M]- 500.11600 218.2
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.