CID 71734

Enocitabine

Structural Information

Molecular Formula
C31H55N3O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1
InChIKey
SAMRUMKYXPVKPA-VFKOLLTISA-N
Compound name
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

168
References

50910
Patents

565.40906 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.41634 248.8
[M+Na]+ 588.39828 252.7
[M+NH4]+ 583.44288 248.3
[M+K]+ 604.37222 249.0
[M-H]- 564.40178 247.7
[M+Na-2H]- 586.38373 244.4
[M]+ 565.40851 248.2
[M]- 565.40961 248.2
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

patents stripe