8-(heptafluoropropyl)adenosine (C13H12F7N5O4)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C(=N2)C(C(C(F)(F)F)(F)F)(F)F)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C13H12F7N5O4/c14-11(15,12(16,17)13(18,19)20)10-24-4-7(21)22-2-23-8(4)25(10)9-6(28)5(27)3(1-26)29-9/h2-3,5-6,9,26-28H,1H2,(H2,21,22,23)/t3-,5-,6-,9-/m1/s1

InChIKey

YDSSWKLQGNLUCE-UUOKFMHZSA-N

Compound name

(2R,3R,4S,5R)-2-[6-amino-8-(1,1,2,2,3,3,3-heptafluoropropyl)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]+	436.085036	190.2
[M+Na]+	458.066978	200.8
[M-H]-	434.070484	183.1
[M+NH4]+	453.111583	195.8
[M+K]+	474.040918	196.3
[M+H-H2O]+	418.075020	179.0
[M+HCOO]-	480.075961	193.0
[M+CH3COO]-	494.091611	221.9
[M+Na-2H]-	456.052426	190.4
[M]+	435.07721142	182.0
[M]-	435.07830858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.085036

190.2

[M+Na]+

458.066978

200.8

[M-H]-

434.070484

183.1

[M+NH4]+

453.111583

195.8

[M+K]+

474.040918

196.3

[M+H-H2O]+

418.075020

179.0

[M+HCOO]-

480.075961

193.0

[M+CH3COO]-

494.091611

221.9

[M+Na-2H]-

456.052426

190.4

[M]+

435.07721142

182.0

[M]-

435.07830858

182.0

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

8-(heptafluoropropyl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe