CID 5278283

Chembl372720

Structural Information

Molecular Formula
C33H27N7O7
SMILES
CN(C1=NN=NC2=C1C(=CN2[C@H]3[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)C#N)N
InChI
InChI=1S/C33H27N7O7/c1-39(35)28-25-23(17-34)18-40(29(25)37-38-36-28)30-27(47-33(43)22-15-9-4-10-16-22)26(46-32(42)21-13-7-3-8-14-21)24(45-30)19-44-31(41)20-11-5-2-6-12-20/h2-16,18,24,26-27,30H,19,35H2,1H3/t24-,26-,27-,30-/m1/s1
InChIKey
QGLXSTYZTHIRDQ-BQOYKFDPSA-N
Compound name
[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.1972 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.20448 240.9
[M+Na]+ 656.18642 245.0
[M-H]- 632.18992 248.9
[M+NH4]+ 651.23102 236.3
[M+K]+ 672.16036 240.1
[M+H-H2O]+ 616.19446 220.4
[M+HCOO]- 678.19540 251.4
[M+CH3COO]- 692.21105 243.0
[M+Na-2H]- 654.17187 235.7
[M]+ 633.19665 239.0
[M]- 633.19775 239.0
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.