PubChemLite - Chembl225895 (C17H17F2N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H17F2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1

InChIKey

YMMKPOCQTLPIRC-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]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]+	394.13213	186.9
[M+Na]+	416.11407	197.0
[M-H]-	392.11757	189.0
[M+NH4]+	411.15867	194.2
[M+K]+	432.08801	191.3
[M+H-H2O]+	376.12211	176.3
[M+HCOO]-	438.12305	200.3
[M+CH3COO]-	452.13870	195.5
[M+Na-2H]-	414.09952	185.8
[M]+	393.12430	186.9
[M]-	393.12540	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.13213

186.9

[M+Na]+

416.11407

197.0

[M-H]-

392.11757

189.0

[M+NH4]+

411.15867

194.2

[M+K]+

432.08801

191.3

[M+H-H2O]+

376.12211

176.3

[M+HCOO]-

438.12305

200.3

[M+CH3COO]-

452.13870

195.5

[M+Na-2H]-

414.09952

185.8

[M]+

393.12430

186.9

[M]-

393.12540

186.9

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

Chembl225895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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