CID 469786

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

Structural Information

Molecular Formula
C21H27BrN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(NCC(C)C(=O)OC)OC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H27BrN3O8P/c1-13(20(27)30-3)10-23-34(29,33-16-6-4-15(22)5-7-16)31-12-17-8-9-18(32-17)25-11-14(2)19(26)24-21(25)28/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,23,29)(H,24,26,28)/t13?,17-,18+,34?/m0/s1
InChIKey
RXVMIQJWACASJE-OZVOPWHRSA-N
Compound name
methyl 3-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.0719 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.07918 221.9
[M+Na]+ 582.06112 227.4
[M-H]- 558.06462 229.3
[M+NH4]+ 577.10572 226.8
[M+K]+ 598.03506 219.3
[M+H-H2O]+ 542.06916 215.6
[M+HCOO]- 604.07010 239.2
[M+CH3COO]- 618.08575 242.9
[M+Na-2H]- 580.04657 218.7
[M]+ 559.07135 244.3
[M]- 559.07245 244.3
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.