CID 4369234

N-[(e)-3-[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide

Structural Information

Molecular Formula
C19H19N7O8
SMILES
C1=C(C=C(C(=C1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
InChIKey
UHHBFOLQOQSPLU-WGRQDFERSA-N
Compound name
N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

18
Patents

473.12952 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.13680 201.1
[M+Na]+ 496.11874 205.3
[M-H]- 472.12224 204.8
[M+NH4]+ 491.16334 202.3
[M+K]+ 512.09268 197.8
[M+H-H2O]+ 456.12678 196.3
[M+HCOO]- 518.12772 215.0
[M+CH3COO]- 532.14337 226.6
[M+Na-2H]- 494.10419 222.8
[M]+ 473.12897 199.1
[M]- 473.13007 199.1
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

patents stripe