CID 515058

N,n-bis(4-fluorophenyl)-n'-[1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-pyrimidin-4-yl]formamidine

Structural Information

Molecular Formula
C21H18F2N4O3S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N=CN(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H18F2N4O3S/c22-14-1-5-16(6-2-14)27(17-7-3-15(23)4-8-17)13-24-18-9-10-26(21(29)25-18)19-12-31-20(11-28)30-19/h1-10,13,19-20,28H,11-12H2/t19-,20+/m0/s1
InChIKey
QYGGXGWUPOWLIV-VQTJNVASSA-N
Compound name
N,N-bis(4-fluorophenyl)-N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]methanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.10678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11406 201.8
[M+Na]+ 467.09600 209.7
[M-H]- 443.09950 211.8
[M+NH4]+ 462.14060 208.9
[M+K]+ 483.06994 204.3
[M+H-H2O]+ 427.10404 189.3
[M+HCOO]- 489.10498 217.4
[M+CH3COO]- 503.12063 210.5
[M+Na-2H]- 465.08145 200.5
[M]+ 444.10623 202.7
[M]- 444.10733 202.7
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.