CID 135434717

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

Structural Information

Molecular Formula
C21H21N5O5S
SMILES
C1CN(CCN1CC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H21N5O5S/c27-16(10-25-6-8-26(9-7-25)13-4-2-1-3-5-13)22-15-12-32-11-14(15)19-23-17(21(30)31)18(28)20(29)24-19/h1-5,11-12,28H,6-10H2,(H,22,27)(H,30,31)(H,23,24,29)
InChIKey
KGJLYWZCCUKDPR-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[[2-(4-phenylpiperazin-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

455.12634 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.13362 201.8
[M+Na]+ 478.11556 206.4
[M-H]- 454.11906 206.0
[M+NH4]+ 473.16016 204.1
[M+K]+ 494.08950 199.6
[M+H-H2O]+ 438.12360 191.9
[M+HCOO]- 500.12454 209.0
[M+CH3COO]- 514.14019 207.3
[M+Na-2H]- 476.10101 198.5
[M]+ 455.12579 198.9
[M]- 455.12689 198.9
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.