CID 5278275

Chembl436317

Structural Information

Molecular Formula
C34H24N8O7
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C3N=NN=C4N5C=NC=N5)C#N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C34H24N8O7/c35-16-24-17-41(29-26(24)30(39-40-38-29)42-20-36-19-37-42)31-28(49-34(45)23-14-8-3-9-15-23)27(48-33(44)22-12-6-2-7-13-22)25(47-31)18-46-32(43)21-10-4-1-5-11-21/h1-15,17,19-20,25,27-28,31H,18H2/t25-,27-,28-,31-/m1/s1
InChIKey
WRNLHYSGJQALIL-QWOIFIOOSA-N
Compound name
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.1768 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.18408 228.2
[M+Na]+ 679.16602 233.1
[M-H]- 655.16952 234.9
[M+NH4]+ 674.21062 220.5
[M+K]+ 695.13996 226.3
[M+H-H2O]+ 639.17406 207.0
[M+HCOO]- 701.17500 234.4
[M+CH3COO]- 715.19065 229.8
[M+Na-2H]- 677.15147 220.9
[M]+ 656.17625 226.4
[M]- 656.17735 226.4
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.