PubChemLite - 56964-73-9 (C17H17N5O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C17H17N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-26H,4-5H2/t11-,13-,14-,17-/m1/s1

InChIKey

UNTSTPIAQOSGHD-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	436.09215	195.0
[M+Na]+	458.07409	206.3
[M+NH4]+	453.11869	198.2
[M+K]+	474.04803	208.4
[M-H]-	434.07759	197.9
[M+Na-2H]-	456.05954	196.8
[M]+	435.08432	197.3
[M]-	435.08542	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.09215

195.0

[M+Na]+

458.07409

206.3

[M+NH4]+

453.11869

198.2

[M+K]+

474.04803

208.4

[M-H]-

434.07759

197.9

[M+Na-2H]-

456.05954

196.8

[M]+

435.08432

197.3

[M]-

435.08542

197.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

56964-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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