CID 452683

3'-butyrylamino-3'-dt

Structural Information

Molecular Formula
C14H21N3O5
SMILES
CCCC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C14H21N3O5/c1-3-4-11(19)15-9-5-12(22-10(9)7-18)17-6-8(2)13(20)16-14(17)21/h6,9-10,12,18H,3-5,7H2,1-2H3,(H,15,19)(H,16,20,21)/t9-,10+,12+/m0/s1
InChIKey
ZXBGISRWEUAEOP-HOSYDEDBSA-N
Compound name
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

311.14813 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 171.3
[M+Na]+ 334.13735 178.6
[M-H]- 310.14085 174.0
[M+NH4]+ 329.18195 182.4
[M+K]+ 350.11129 175.8
[M+H-H2O]+ 294.14539 163.4
[M+HCOO]- 356.14633 188.4
[M+CH3COO]- 370.16198 203.4
[M+Na-2H]- 332.12280 170.6
[M]+ 311.14758 171.9
[M]- 311.14868 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe