CID 6478074

Chembl2368825

Structural Information

Molecular Formula
C28H29BrN3O9P
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](CC5=CC=CC=C5)N
InChI
InChI=1S/C28H29BrN3O9P/c1-17-6-5-9-20-15-37-42(36,41-25(17)20)38-16-23-22(40-27(34)21(30)12-18-7-3-2-4-8-18)13-24(39-23)32-14-19(10-11-29)26(33)31-28(32)35/h2-11,14,21-24H,12-13,15-16,30H2,1H3,(H,31,33,35)/b11-10+/t21-,22-,23+,24+,42?/m0/s1
InChIKey
AEBLCNKDRLHTKP-KONQRCQJSA-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-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

661.08246 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.08974 250.9
[M+Na]+ 684.07168 255.4
[M-H]- 660.07518 261.8
[M+NH4]+ 679.11628 250.9
[M+K]+ 700.04562 249.6
[M+H-H2O]+ 644.07972 243.7
[M+HCOO]- 706.08066 262.7
[M+CH3COO]- 720.09631 261.3
[M+Na-2H]- 682.05713 244.7
[M]+ 661.08191 270.9
[M]- 661.08301 270.9
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.