CID 5129

S-(4-nitrobenzyl)-6-thioinosine

Structural Information

Molecular Formula
C17H17N5O6S
SMILES
C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2
InChIKey
DYCJFJRCWPVDHY-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

714
References

2968
Patents

419.08997 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09725 189.8
[M+Na]+ 442.07919 197.0
[M-H]- 418.08269 194.5
[M+NH4]+ 437.12379 195.6
[M+K]+ 458.05313 188.4
[M+H-H2O]+ 402.08723 186.4
[M+HCOO]- 464.08817 200.8
[M+CH3COO]- 478.10382 210.1
[M+Na-2H]- 440.06464 192.0
[M]+ 419.08942 191.7
[M]- 419.09052 191.7
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