CID 135434698

5,6-dihydroxy-2-[4-(3-phenylpropylcarbamoylamino)-3-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H18N4O5S
SMILES
C1=CC=C(C=C1)CCCNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H18N4O5S/c24-15-14(18(26)27)22-16(23-17(15)25)12-9-29-10-13(12)21-19(28)20-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,24H,4,7-8H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
NEJMEDBHKYXBJZ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(3-phenylpropylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0998 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10708 192.6
[M+Na]+ 437.08902 198.0
[M-H]- 413.09252 196.7
[M+NH4]+ 432.13362 199.5
[M+K]+ 453.06296 191.8
[M+H-H2O]+ 397.09706 183.7
[M+HCOO]- 459.09800 206.9
[M+CH3COO]- 473.11365 219.2
[M+Na-2H]- 435.07447 191.8
[M]+ 414.09925 193.3
[M]- 414.10035 193.3
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.