CID 512738

96964-08-8

Structural Information

Molecular Formula
C17H28N2O5
SMILES
CCCCCCCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C17H28N2O5/c1-2-3-4-5-6-7-8-12-10-19(17(23)18-16(12)22)15-9-13(21)14(11-20)24-15/h10,13-15,20-21H,2-9,11H2,1H3,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKey
COHJIESNWCKYGM-RRFJBIMHSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

340.19983 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20711 181.6
[M+Na]+ 363.18905 187.9
[M-H]- 339.19255 182.1
[M+NH4]+ 358.23365 191.2
[M+K]+ 379.16299 183.7
[M+H-H2O]+ 323.19709 173.5
[M+HCOO]- 385.19803 195.9
[M+CH3COO]- 399.21368 205.1
[M+Na-2H]- 361.17450 179.5
[M]+ 340.19928 183.4
[M]- 340.20038 183.4
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