CID 15955838

5-heptynyl-durd

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C16H22N2O5/c1-2-3-4-5-6-7-11-9-18(16(22)17-15(11)21)14-8-12(20)13(10-19)23-14/h9,12-14,19-20H,2-5,8,10H2,1H3,(H,17,21,22)/t12-,13+,14+/m0/s1
InChIKey
FJZHJDDOSWANSO-BFHYXJOUSA-N
Compound name
5-hept-1-ynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

322.15286 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16014 171.3
[M+Na]+ 345.14208 180.5
[M-H]- 321.14558 169.9
[M+NH4]+ 340.18668 180.1
[M+K]+ 361.11602 175.1
[M+H-H2O]+ 305.15012 157.3
[M+HCOO]- 367.15106 180.9
[M+CH3COO]- 381.16671 205.4
[M+Na-2H]- 343.12753 169.2
[M]+ 322.15231 166.1
[M]- 322.15341 166.1
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