CID 6483621

Benzyl (2s)-2-[[(2-chlorophenoxy)-[[(2r,4r)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C25H27ClN3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC3=CC=CC=C3)OC4=CC=CC=C4Cl
InChI
InChI=1S/C25H27ClN3O9P/c1-16-12-29(25(32)27-23(16)30)21-14-34-22(37-21)15-36-39(33,38-20-11-7-6-10-19(20)26)28-17(2)24(31)35-13-18-8-4-3-5-9-18/h3-12,17,21-22H,13-15H2,1-2H3,(H,28,33)(H,27,30,32)/t17-,21+,22+,39?/m0/s1
InChIKey
SJAQNVPZBUQHCD-JUQYNADDSA-N
Compound name
benzyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.1174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.12468 227.6
[M+Na]+ 602.10662 230.8
[M-H]- 578.11012 236.9
[M+NH4]+ 597.15122 226.4
[M+K]+ 618.08056 230.9
[M+H-H2O]+ 562.11466 214.4
[M+HCOO]- 624.11560 242.3
[M+CH3COO]- 638.13125 251.2
[M+Na-2H]- 600.09207 224.5
[M]+ 579.11685 235.1
[M]- 579.11795 235.1
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

No patent data available for this compound.