CID 483925

5-adamantyl-2'-deoxy-4'-thiouridine

Structural Information

Molecular Formula
C19H26N2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)C34CC5CC(C3)CC(C5)C4)CO)O
InChI
InChI=1S/C19H26N2O4S/c22-9-15-14(23)4-16(26-15)21-8-13(17(24)20-18(21)25)19-5-10-1-11(6-19)3-12(2-10)7-19/h8,10-12,14-16,22-23H,1-7,9H2,(H,20,24,25)/t10?,11?,12?,14-,15+,16+,19?/m0/s1
InChIKey
WYVQNDYPVYGHEB-LRDNLOQOSA-N
Compound name
5-(1-adamantyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.16132 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16860 180.3
[M+Na]+ 401.15054 182.9
[M-H]- 377.15404 174.9
[M+NH4]+ 396.19514 197.1
[M+K]+ 417.12448 178.1
[M+H-H2O]+ 361.15858 174.1
[M+HCOO]- 423.15952 175.8
[M+CH3COO]- 437.17517 185.3
[M+Na-2H]- 399.13599 184.6
[M]+ 378.16077 181.2
[M]- 378.16187 181.2
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.