CID 466681

Chembl1160232

Structural Information

Molecular Formula
C17H22N3O7PS
SMILES
CC1=C(N(C(=O)NC1=O)COCCNC(=O)CCP(=O)(O)O)SC2=CC=CC=C2
InChI
InChI=1S/C17H22N3O7PS/c1-12-15(22)19-17(23)20(16(12)29-13-5-3-2-4-6-13)11-27-9-8-18-14(21)7-10-28(24,25)26/h2-6H,7-11H2,1H3,(H,18,21)(H,19,22,23)(H2,24,25,26)
InChIKey
MHQWWKATWHKURI-UHFFFAOYSA-N
Compound name
[3-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethylamino]-3-oxopropyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.0916 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09888 196.3
[M+Na]+ 466.08082 200.9
[M-H]- 442.08432 195.1
[M+NH4]+ 461.12542 200.9
[M+K]+ 482.05476 196.2
[M+H-H2O]+ 426.08886 184.7
[M+HCOO]- 488.08980 212.9
[M+CH3COO]- 502.10545 222.8
[M+Na-2H]- 464.06627 194.6
[M]+ 443.09105 200.7
[M]- 443.09215 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.