CID 5278274

[(2r,3r,4r,5r)-5-(4-amino-5-carbamoyl-pyrrolo[2,3-d]triazin-7-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl benzoate

Structural Information

Molecular Formula
C32H26N6O8
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=NN=C43)N)C(=O)N)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C32H26N6O8/c33-26-23-21(27(34)39)16-38(28(23)36-37-35-26)29-25(46-32(42)20-14-8-3-9-15-20)24(45-31(41)19-12-6-2-7-13-19)22(44-29)17-43-30(40)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17H2,(H2,34,39)(H2,33,35,36)/t22-,24-,25-,29-/m1/s1
InChIKey
LYFDAEJYNXJVOS-UQCYUJMQSA-N
Compound name
[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[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

622.1812 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.18848 233.6
[M+Na]+ 645.17042 235.7
[M-H]- 621.17392 246.4
[M+NH4]+ 640.21502 229.7
[M+K]+ 661.14436 234.6
[M+H-H2O]+ 605.17846 221.1
[M+HCOO]- 667.17940 247.3
[M+CH3COO]- 681.19505 238.2
[M+Na-2H]- 643.15587 229.6
[M]+ 622.18065 236.9
[M]- 622.18175 236.9
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.