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

4
Patents

350.18417 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19145 182.7
[M+Na]+ 373.17339 189.8
[M-H]- 349.17689 186.0
[M+NH4]+ 368.21799 193.1
[M+K]+ 389.14733 186.7
[M+H-H2O]+ 333.18143 174.0
[M+HCOO]- 395.18237 200.5
[M+CH3COO]- 409.19802 210.3
[M+Na-2H]- 371.15884 181.5
[M]+ 350.18362 188.2
[M]- 350.18472 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