CID 5482010

Methyl (2s)-2-[[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H25N4O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H25N4O10P/c1-12-10-23(20(27)21-18(12)25)17-9-8-16(33-17)11-32-35(30,22-13(2)19(26)31-3)34-15-6-4-14(5-7-15)24(28)29/h4-7,10,13,16-17H,8-9,11H2,1-3H3,(H,22,30)(H,21,25,27)/t13-,16-,17+,35?/m0/s1
InChIKey
RCDQAGFAWVNJPN-FUINZAPYSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.13086 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13814 206.7
[M+Na]+ 535.12008 207.6
[M-H]- 511.12358 212.6
[M+NH4]+ 530.16468 208.0
[M+K]+ 551.09402 204.6
[M+H-H2O]+ 495.12812 198.9
[M+HCOO]- 557.12906 228.1
[M+CH3COO]- 571.14471 234.4
[M+Na-2H]- 533.10553 209.3
[M]+ 512.13031 208.9
[M]- 512.13141 208.9
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.