CID 451617

N-(oxohexadecyl)-3'-f-3'-da

Structural Information

Molecular Formula
C26H42FN5O4
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)F)O
InChI
InChI=1S/C26H42FN5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)31-24-22-25(29-17-28-24)32(18-30-22)26-23(35)21(27)19(16-33)36-26/h17-19,21,23,26,33,35H,2-16H2,1H3,(H,28,29,31,34)/t19-,21-,23-,26-/m1/s1
InChIKey
STBFDSBMEYZUMC-PAGNRNNLSA-N
Compound name
N-[9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.32208 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.32936 226.9
[M+Na]+ 530.31130 230.1
[M-H]- 506.31480 225.4
[M+NH4]+ 525.35590 230.0
[M+K]+ 546.28524 224.5
[M+H-H2O]+ 490.31934 215.5
[M+HCOO]- 552.32028 237.6
[M+CH3COO]- 566.33593 242.6
[M+Na-2H]- 528.29675 220.7
[M]+ 507.32153 232.4
[M]- 507.32263 232.4
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.