CID 135434572

2-[3-(6-aminohexanoylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H18N4O5S
SMILES
C1=CSC(=C1NC(=O)CCCCCN)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C15H18N4O5S/c16-6-3-1-2-4-9(20)17-8-5-7-25-12(8)13-18-10(15(23)24)11(21)14(22)19-13/h5,7,21H,1-4,6,16H2,(H,17,20)(H,23,24)(H,18,19,22)
InChIKey
CGYNERXJEVGAAY-UHFFFAOYSA-N
Compound name
2-[3-(6-aminohexanoylamino)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

366.0998 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10708 181.5
[M+Na]+ 389.08902 187.2
[M-H]- 365.09252 181.8
[M+NH4]+ 384.13362 190.5
[M+K]+ 405.06296 181.7
[M+H-H2O]+ 349.09706 173.4
[M+HCOO]- 411.09800 194.9
[M+CH3COO]- 425.11365 211.4
[M+Na-2H]- 387.07447 178.6
[M]+ 366.09925 182.2
[M]- 366.10035 182.2
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.