CID 485098

{6-[(4-nitrobenzyl)thio]-9-beta-d-ribofuranosylpurine}

Structural Information

Molecular Formula
C17H18N6O4S
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(N=C3SCC4=CC=C(C=C4)[N+](=O)[O-])N
InChI
InChI=1S/C17H18N6O4S/c18-17-20-15-14(19-9-22(15)13-6-5-12(7-24)27-13)16(21-17)28-8-10-1-3-11(4-2-10)23(25)26/h1-4,9,12-13,24H,5-8H2,(H2,18,20,21)/t12-,13+/m0/s1
InChIKey
GMGTUMGQZODQJT-QWHCGFSZSA-N
Compound name
[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.11102 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11830 186.9
[M+Na]+ 425.10024 194.2
[M-H]- 401.10374 193.2
[M+NH4]+ 420.14484 194.2
[M+K]+ 441.07418 185.3
[M+H-H2O]+ 385.10828 182.5
[M+HCOO]- 447.10922 201.0
[M+CH3COO]- 461.12487 213.3
[M+Na-2H]- 423.08569 189.7
[M]+ 402.11047 187.6
[M]- 402.11157 187.6
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.