CID 5274098

[(2s,3s,4s,5r)-2-[5-benzoyl-4-(dibenzoylamino)pyrrolo[3,2-d]pyrimidin-7-yl]-4-bromo-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C40H35BrN4O10
SMILES
CC(=O)O[C@@H]1[C@H]([C@H](O[C@H]1C2=CN(C3=C2N=CN=C3N(C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)COC7(OC(=O)C(O7)(C)C)C)Br
InChI
InChI=1S/C40H35BrN4O10/c1-23(46)52-33-29(41)28(21-51-40(4)54-38(50)39(2,3)55-40)53-32(33)27-20-44(35(47)24-14-8-5-9-15-24)31-30(27)42-22-43-34(31)45(36(48)25-16-10-6-11-17-25)37(49)26-18-12-7-13-19-26/h5-20,22,28-29,32-33H,21H2,1-4H3/t28-,29+,32+,33-,40?/m1/s1
InChIKey
BPOFIYLBYROWAO-LWGQOFJXSA-N
Compound name
[(2S,3S,4S,5R)-2-[5-benzoyl-4-(dibenzoylamino)pyrrolo[3,2-d]pyrimidin-7-yl]-4-bromo-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.1537 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.16098 261.3
[M+Na]+ 833.14292 264.9
[M-H]- 809.14642 282.1
[M+NH4]+ 828.18752 260.2
[M+K]+ 849.11686 265.0
[M+H-H2O]+ 793.15096 259.8
[M+HCOO]- 855.15190 270.3
[M+CH3COO]- 869.16755 267.3
[M+Na-2H]- 831.12837 256.7
[M]+ 810.15315 287.3
[M]- 810.15425 287.3
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.