CID 452581

5'-capryl-d4t

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CCCCCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C18H26N2O5/c1-3-4-5-6-7-8-16(21)24-12-14-9-10-15(25-14)20-11-13(2)17(22)19-18(20)23/h9-11,14-15H,3-8,12H2,1-2H3,(H,19,22,23)/t14-,15+/m0/s1
InChIKey
MRVOKZZTKVXBSG-LSDHHAIUSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

350.18417 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.191446 182.7
[M+Na]+ 373.173388 189.8
[M-H]- 349.176894 186.0
[M+NH4]+ 368.217993 193.1
[M+K]+ 389.147328 186.7
[M+H-H2O]+ 333.181430 174.0
[M+HCOO]- 395.182371 200.5
[M+CH3COO]- 409.198021 210.3
[M+Na-2H]- 371.158836 181.5
[M]+ 350.18362142 188.2
[M]- 350.18471858 188.2
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

patents stripe