CID 6478070

Chembl2368810

Structural Information

Molecular Formula
C25H31BrN3O9P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C25H31BrN3O9P/c1-14(2)9-18(27)24(31)37-19-10-21(29-11-16(7-8-26)23(30)28-25(29)32)36-20(19)13-35-39(33)34-12-17-6-4-5-15(3)22(17)38-39/h4-8,11,14,18-21H,9-10,12-13,27H2,1-3H3,(H,28,30,32)/b8-7+/t18-,19-,20+,21+,39?/m0/s1
InChIKey
ANEMIQSSWSSPTO-HWFLVKIXSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] (2S)-2-amino-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

627.09814 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.10542 243.3
[M+Na]+ 650.08736 248.3
[M-H]- 626.09086 251.5
[M+NH4]+ 645.13196 245.4
[M+K]+ 666.06130 242.3
[M+H-H2O]+ 610.09540 237.6
[M+HCOO]- 672.09634 254.3
[M+CH3COO]- 686.11199 257.5
[M+Na-2H]- 648.07281 236.4
[M]+ 627.09759 264.9
[M]- 627.09869 264.9
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.