CID 452582

5'-stearyl-d4t

Structural Information

Molecular Formula
C28H46N2O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C28H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)34-22-24-19-20-25(35-24)30-21-23(2)27(32)29-28(30)33/h19-21,24-25H,3-18,22H2,1-2H3,(H,29,32,33)/t24-,25+/m0/s1
InChIKey
BMKOCBJRDGABEL-LOSJGSFVSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.34067 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.34795 226.9
[M+Na]+ 513.32989 229.3
[M-H]- 489.33339 228.2
[M+NH4]+ 508.37449 231.3
[M+K]+ 529.30383 224.1
[M+H-H2O]+ 473.33793 216.2
[M+HCOO]- 535.33887 241.1
[M+CH3COO]- 549.35452 239.5
[M+Na-2H]- 511.31534 220.6
[M]+ 490.34012 235.7
[M]- 490.34122 235.7
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.