PubChemLite - 71732-41-7 (C16H16N6O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[N+](=O)[O-])SC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1

InChIKey

FBKPPTASIYMHFC-XNIJJKJLSA-N

Compound name

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(4-nitrophenyl)sulfanylmethyl]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]+	405.09758	185.4
[M+Na]+	427.07952	192.9
[M-H]-	403.08302	191.0
[M+NH4]+	422.12412	192.0
[M+K]+	443.05346	184.2
[M+H-H2O]+	387.08756	181.7
[M+HCOO]-	449.08850	198.4
[M+CH3COO]-	463.10415	211.7
[M+Na-2H]-	425.06497	188.2
[M]+	404.08975	185.9
[M]-	404.09085	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.09758

185.4

[M+Na]+

427.07952

192.9

[M-H]-

403.08302

191.0

[M+NH4]+

422.12412

192.0

[M+K]+

443.05346

184.2

[M+H-H2O]+

387.08756

181.7

[M+HCOO]-

449.08850

198.4

[M+CH3COO]-

463.10415

211.7

[M+Na-2H]-

425.06497

188.2

[M]+

404.08975

185.9

[M]-

404.09085

185.9

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

71732-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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