CID 6481846

5-propyl-dump

Structural Information

Molecular Formula
C12H19N2O8P
SMILES
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
InChI
InChI=1S/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
InChIKey
MCQFLTGFZQKDHC-IVZWLZJFSA-N
Compound name
[(2R,3S,5R)-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

350.0879 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09518 175.2
[M+Na]+ 373.07712 181.7
[M-H]- 349.08062 174.1
[M+NH4]+ 368.12172 183.7
[M+K]+ 389.05106 180.4
[M+H-H2O]+ 333.08516 166.0
[M+HCOO]- 395.08610 193.6
[M+CH3COO]- 409.10175 202.0
[M+Na-2H]- 371.06257 173.8
[M]+ 350.08735 177.1
[M]- 350.08845 177.1
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