CID 452684

3'-isobutyrylamino-3'-dt

Structural Information

Molecular Formula
C14H21N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C(C)C
InChI
InChI=1S/C14H21N3O5/c1-7(2)12(19)15-9-4-11(22-10(9)6-18)17-5-8(3)13(20)16-14(17)21/h5,7,9-11,18H,4,6H2,1-3H3,(H,15,19)(H,16,20,21)/t9-,10+,11+/m0/s1
InChIKey
KLEYWWGBUPXPAZ-HBNTYKKESA-N
Compound name
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

311.14813 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 171.3
[M+Na]+ 334.13735 178.4
[M-H]- 310.14085 174.1
[M+NH4]+ 329.18195 182.4
[M+K]+ 350.11129 176.1
[M+H-H2O]+ 294.14539 163.7
[M+HCOO]- 356.14633 187.5
[M+CH3COO]- 370.16198 204.4
[M+Na-2H]- 332.12280 169.5
[M]+ 311.14758 171.3
[M]- 311.14868 171.3
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