CID 452426

5'-o-octanoyl azt

Structural Information

Molecular Formula
C18H27N5O5
SMILES
CCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C18H27N5O5/c1-3-4-5-6-7-8-16(24)27-11-14-13(21-22-19)9-15(28-14)23-10-12(2)17(25)20-18(23)26/h10,13-15H,3-9,11H2,1-2H3,(H,20,25,26)/t13-,14+,15+/m0/s1
InChIKey
BZEPXKPTNQMXFG-RRFJBIMHSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

393.20123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20851 195.3
[M+Na]+ 416.19045 199.9
[M-H]- 392.19395 201.1
[M+NH4]+ 411.23505 203.7
[M+K]+ 432.16439 192.4
[M+H-H2O]+ 376.19849 189.6
[M+HCOO]- 438.19943 218.1
[M+CH3COO]- 452.21508 221.7
[M+Na-2H]- 414.17590 197.9
[M]+ 393.20068 196.8
[M]- 393.20178 196.8
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