CID 503553

[(2r,3r,4r,5s)-3,4,5-tribenzoyloxy-6-[3-[[(2r,3r,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-diisopropoxy-tetrahydrofuran-2-yl]methoxy]propyl]tetrahydropyran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C52H56N2O15
SMILES
CC(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)C)N2C=CC(=O)NC2=O)COCCCC3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C52H56N2O15/c1-32(2)63-44-39(66-47(46(44)64-33(3)4)54-28-27-41(55)53-52(54)60)30-61-29-17-26-38-42(67-49(57)35-20-11-6-12-21-35)45(69-51(59)37-24-15-8-16-25-37)43(68-50(58)36-22-13-7-14-23-36)40(65-38)31-62-48(56)34-18-9-5-10-19-34/h5-16,18-25,27-28,32-33,38-40,42-47H,17,26,29-31H2,1-4H3,(H,53,55,60)/t38?,39-,40-,42+,43-,44-,45-,46-,47-/m1/s1
InChIKey
BPJCWXPQQPPRPE-MSSKZXHVSA-N
Compound name
[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy]propyl]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.36804 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.37532 288.6
[M+Na]+ 971.35726 294.5
[M-H]- 947.36076 291.7
[M+NH4]+ 966.40186 291.9
[M+K]+ 987.33120 281.8
[M+H-H2O]+ 931.36530 269.8
[M+HCOO]- 993.36624 292.5
[M+CH3COO]- 1007.3819 295.1
[M+Na-2H]- 969.34271 305.6
[M]+ 948.36749 317.7
[M]- 948.36859 317.7
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.