CID 6483619

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

Structural Information

Molecular Formula
C25H27BrN3O9P
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=C(C=C4)Br
InChI
InChI=1S/C25H27BrN3O9P/c1-16-12-29(25(32)27-23(16)30)21-14-34-22(37-21)15-36-39(33,38-20-10-8-19(26)9-11-20)28-17(2)24(31)35-13-18-6-4-3-5-7-18/h3-12,17,21-22H,13-15H2,1-2H3,(H,28,33)(H,27,30,32)/t17-,21+,22+,39?/m0/s1
InChIKey
GOIWRVUKFRHTRG-JUQYNADDSA-N
Compound name
benzyl (2S)-2-[[(4-bromophenoxy)-[[(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

623.06683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.07411 237.3
[M+Na]+ 646.05605 241.2
[M-H]- 622.05955 247.9
[M+NH4]+ 641.10065 237.5
[M+K]+ 662.02999 235.2
[M+H-H2O]+ 606.06409 229.9
[M+HCOO]- 668.06503 253.3
[M+CH3COO]- 682.08068 253.0
[M+Na-2H]- 644.04150 234.4
[M]+ 623.06628 259.6
[M]- 623.06738 259.6
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.