CID 511227

6-[[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]hexanoic acid

Structural Information

Molecular Formula
C16H24N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NCCCCCC(=O)O)O
InChI
InChI=1S/C16H24N3O8P/c1-11-9-19(16(23)18-15(11)22)13-7-6-12(27-13)10-26-28(24,25)17-8-4-2-3-5-14(20)21/h6-7,9,12-13H,2-5,8,10H2,1H3,(H,20,21)(H2,17,24,25)(H,18,22,23)/t12-,13+/m0/s1
InChIKey
XNNYWKNOCJGDBS-QWHCGFSZSA-N
Compound name
6-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1301 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13738 192.9
[M+Na]+ 440.11932 197.0
[M-H]- 416.12282 192.6
[M+NH4]+ 435.16392 198.4
[M+K]+ 456.09326 195.6
[M+H-H2O]+ 400.12736 182.0
[M+HCOO]- 462.12830 213.1
[M+CH3COO]- 476.14395 219.8
[M+Na-2H]- 438.10477 191.2
[M]+ 417.12955 196.7
[M]- 417.13065 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.