CID 6476940

2-({(2r,3s,5r)-5-[5-((e)-2-bromo-vinyl)-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethoxy}-phenoxy-phosphorylamino)-2-methyl-propionic acid methyl ester

Structural Information

Molecular Formula
C22H27BrN3O9P
SMILES
CC(C)(C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H27BrN3O9P/c1-22(2,20(29)32-3)25-36(31,35-15-7-5-4-6-8-15)33-13-17-16(27)11-18(34-17)26-12-14(9-10-23)19(28)24-21(26)30/h4-10,12,16-18,27H,11,13H2,1-3H3,(H,25,31)(H,24,28,30)/b10-9+/t16-,17+,18+,36?/m0/s1
InChIKey
KTGQXQNIRCSGGS-WOXTUGIESA-N
Compound name
methyl 2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.06683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.07411 227.5
[M+Na]+ 610.05605 232.3
[M-H]- 586.05955 233.6
[M+NH4]+ 605.10065 230.6
[M+K]+ 626.02999 224.0
[M+H-H2O]+ 570.06409 221.6
[M+HCOO]- 632.06503 242.7
[M+CH3COO]- 646.08068 244.4
[M+Na-2H]- 608.04150 226.7
[M]+ 587.06628 248.8
[M]- 587.06738 248.8
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.