CID 6476941

(s)-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}-(4-chloro-phenoxy)-phosphorylamino]-propionic acid methyl ester

Structural Information

Molecular Formula
C21H24BrClN3O9P
SMILES
C[C@@H](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=C(C=C3)Cl
InChI
InChI=1S/C21H24BrClN3O9P/c1-12(20(29)32-2)25-36(31,35-15-5-3-14(23)4-6-15)33-11-17-16(27)9-18(34-17)26-10-13(7-8-22)19(28)24-21(26)30/h3-8,10,12,16-18,27H,9,11H2,1-2H3,(H,25,31)(H,24,28,30)/b8-7+/t12-,16-,17+,18+,36?/m0/s1
InChIKey
QVCAVLFJPMDUOB-QMEFWSMNSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.0122 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.01948 224.7
[M+Na]+ 630.00142 231.4
[M-H]- 606.00492 231.6
[M+NH4]+ 625.04602 228.4
[M+K]+ 645.97536 221.8
[M+H-H2O]+ 590.00946 219.5
[M+HCOO]- 652.01040 236.9
[M+CH3COO]- 666.02605 246.6
[M+Na-2H]- 627.98687 221.3
[M]+ 607.01165 248.6
[M]- 607.01275 248.6
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.