PubChemLite - Gs-9667 (C21H24FN5O4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H]([C@@H](C1)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSC5=CC=CC=C5F)O)O

InChI

InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1

InChIKey

IZRXENCTXNMAMI-DIJFLQFKSA-N

Compound name

(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]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]+	462.16058	199.8
[M+Na]+	484.14252	207.9
[M-H]-	460.14602	206.5
[M+NH4]+	479.18712	207.0
[M+K]+	500.11646	202.8
[M+H-H2O]+	444.15056	192.5
[M+HCOO]-	506.15150	208.7
[M+CH3COO]-	520.16715	207.5
[M+Na-2H]-	482.12797	193.6
[M]+	461.15275	201.2
[M]-	461.15385	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16058

199.8

[M+Na]+

484.14252

207.9

[M-H]-

460.14602

206.5

[M+NH4]+

479.18712

207.0

[M+K]+

500.11646

202.8

[M+H-H2O]+

444.15056

192.5

[M+HCOO]-

506.15150

208.7

[M+CH3COO]-

520.16715

207.5

[M+Na-2H]-

482.12797

193.6

[M]+

461.15275

201.2

[M]-

461.15385

201.2

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

Gs-9667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe