CID 6475491

Ak 14

Structural Information

Molecular Formula
C28H40N2O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C28H40N2O5/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/h7-8,10-11,13-14,19-21,24-25H,3-6,9,12,15-18,22H2,1-2H3,(H,29,32,33)/b8-7-,11-10-,14-13-/t24-,25+/m0/s1
InChIKey
UTMTWRKBXORQGM-SGXADQPBSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.29373 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.30101 224.0
[M+Na]+ 507.28295 227.6
[M-H]- 483.28645 225.5
[M+NH4]+ 502.32755 228.7
[M+K]+ 523.25689 220.6
[M+H-H2O]+ 467.29099 213.7
[M+HCOO]- 529.29193 238.9
[M+CH3COO]- 543.30758 235.8
[M+Na-2H]- 505.26840 217.7
[M]+ 484.29318 230.5
[M]- 484.29428 230.5
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.