PubChemLite - {6-[(4-nitrobenzyl)thio]-9-beta-d-ribofuranosylpurine-monophosphat} (C17H18N6O6PS)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1CO[P+](=O)O)N2C=NC3=C2N=C(N=C3SCC4=CC=C(C=C4)[N+](=O)[O-])N

InChI

InChI=1S/C17H17N6O6PS/c18-17-20-15-14(16(21-17)31-8-10-1-3-11(4-2-10)23(24)25)19-9-22(15)13-6-5-12(29-13)7-28-30(26)27/h1-4,9,12-13H,5-8H2,(H2-,18,20,21,26,27)/p+1/t12-,13+/m0/s1

InChIKey

RCMUXUFVXDGKJQ-QWHCGFSZSA-O

Compound name

[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

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]+	466.08190	193.1
[M+Na]+	488.06384	196.4
[M-H]-	464.06734	198.4
[M+NH4]+	483.10844	196.9
[M+K]+	504.03778	184.8
[M+H-H2O]+	448.07188	188.3
[M+HCOO]-	510.07282	210.6
[M+CH3COO]-	524.08847	217.3
[M+Na-2H]-	486.04929	196.7
[M]+	465.07407	192.6
[M]-	465.07517	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.08190

193.1

[M+Na]+

488.06384

196.4

[M-H]-

464.06734

198.4

[M+NH4]+

483.10844

196.9

[M+K]+

504.03778

184.8

[M+H-H2O]+

448.07188

188.3

[M+HCOO]-

510.07282

210.6

[M+CH3COO]-

524.08847

217.3

[M+Na-2H]-

486.04929

196.7

[M]+

465.07407

192.6

[M]-

465.07517

192.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe