CID 515057

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

Structural Information

Molecular Formula
C23H24N4O5S
SMILES
COC1=CC=C(C=C1)N(C=NC2=NC(=O)N(C=C2)[C@@H]3CS[C@@H](O3)CO)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H24N4O5S/c1-30-18-7-3-16(4-8-18)27(17-5-9-19(31-2)10-6-17)15-24-20-11-12-26(23(29)25-20)21-14-33-22(13-28)32-21/h3-12,15,21-22,28H,13-14H2,1-2H3/t21-,22+/m0/s1
InChIKey
XDQYHFZVMBYLCZ-FCHUYYIVSA-N
Compound name
N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-bis(4-methoxyphenyl)methanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.14673 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15401 209.8
[M+Na]+ 491.13595 215.8
[M-H]- 467.13945 222.2
[M+NH4]+ 486.18055 215.6
[M+K]+ 507.10989 212.7
[M+H-H2O]+ 451.14399 198.6
[M+HCOO]- 513.14493 227.1
[M+CH3COO]- 527.16058 238.0
[M+Na-2H]- 489.12140 209.4
[M]+ 468.14618 215.8
[M]- 468.14728 215.8
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.