PubChemLite - Schembl3676024 (C17H20N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC2(C3=C(NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C17H20N4O5S/c22-6-11-12(23)13(24)16(26-11)21-9-19-14-15(21)18-8-20-17(14,25)27-7-10-4-2-1-3-5-10/h1-5,8-9,11-13,16,22-25H,6-7H2,(H,18,20)/t11-,12-,13-,16-,17?/m1/s1

InChIKey

KTPANJZIYBETOW-IWKSVZPTSA-N

Compound name

(2R,3R,4S,5R)-2-(6-benzylsulfanyl-6-hydroxy-3H-purin-9-yl)-5-(hydroxymethyl)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]+	393.12273	185.4
[M+Na]+	415.10467	193.2
[M-H]-	391.10817	186.3
[M+NH4]+	410.14927	194.1
[M+K]+	431.07861	188.2
[M+H-H2O]+	375.11271	179.1
[M+HCOO]-	437.11365	190.4
[M+CH3COO]-	451.12930	192.8
[M+Na-2H]-	413.09012	183.6
[M]+	392.11490	185.6
[M]-	392.11600	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.12273

185.4

[M+Na]+

415.10467

193.2

[M-H]-

391.10817

186.3

[M+NH4]+

410.14927

194.1

[M+K]+

431.07861

188.2

[M+H-H2O]+

375.11271

179.1

[M+HCOO]-

437.11365

190.4

[M+CH3COO]-

451.12930

192.8

[M+Na-2H]-

413.09012

183.6

[M]+

392.11490

185.6

[M]-

392.11600

185.6

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

Schembl3676024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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