CID 452685

3'-valerylamino-3'-dt

Structural Information

Molecular Formula
C15H23N3O5
SMILES
CCCCC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C15H23N3O5/c1-3-4-5-12(20)16-10-6-13(23-11(10)8-19)18-7-9(2)14(21)17-15(18)22/h7,10-11,13,19H,3-6,8H2,1-2H3,(H,16,20)(H,17,21,22)/t10-,11+,13+/m0/s1
InChIKey
HRVFPSWTDYQJMR-DMDPSCGWSA-N
Compound name
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

325.16376 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17104 175.7
[M+Na]+ 348.15298 182.6
[M-H]- 324.15648 178.2
[M+NH4]+ 343.19758 186.3
[M+K]+ 364.12692 179.6
[M+H-H2O]+ 308.16102 167.7
[M+HCOO]- 370.16196 192.5
[M+CH3COO]- 384.17761 206.3
[M+Na-2H]- 346.13843 174.5
[M]+ 325.16321 176.6
[M]- 325.16431 176.6
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