CID 452024

4'-c13h27co-oxt-a

Structural Information

Molecular Formula
C24H39N5O4
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)CO
InChI
InChI=1S/C24H39N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(31)32-15-19-18(14-30)24(33-19)29-17-28-21-22(25)26-16-27-23(21)29/h16-19,24,30H,2-15H2,1H3,(H2,25,26,27)/t18-,19-,24-/m1/s1
InChIKey
HLRXDNSDZHTGHT-KHCICDEESA-N
Compound name
[(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.3002 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.30748 219.2
[M+Na]+ 484.28942 221.2
[M-H]- 460.29292 218.9
[M+NH4]+ 479.33402 216.3
[M+K]+ 500.26336 220.2
[M+H-H2O]+ 444.29746 201.9
[M+HCOO]- 506.29840 231.0
[M+CH3COO]- 520.31405 238.1
[M+Na-2H]- 482.27487 215.5
[M]+ 461.29965 234.8
[M]- 461.30075 234.8
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.