PubChemLite - Schembl19366727 (C16H21ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=C3C(=CC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C16H21ClN4O4/c17-11-5-9-12(15(20-11)19-8-3-1-2-4-8)18-7-21(9)16-14(24)13(23)10(6-22)25-16/h5,7-8,10,13-14,16,22-24H,1-4,6H2,(H,19,20)/t10-,13-,14-,16-/m1/s1

InChIKey

KLUQLFCJEQKOLV-DSPGLSBSSA-N

Compound name

(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)imidazo[4,5-c]pyridin-1-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]+	369.13240	182.6
[M+Na]+	391.11434	190.5
[M-H]-	367.11784	187.7
[M+NH4]+	386.15894	194.8
[M+K]+	407.08828	185.9
[M+H-H2O]+	351.12238	175.8
[M+HCOO]-	413.12332	193.2
[M+CH3COO]-	427.13897	191.8
[M+Na-2H]-	389.09979	179.0
[M]+	368.12457	183.3
[M]-	368.12567	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.13240

182.6

[M+Na]+

391.11434

190.5

[M-H]-

367.11784

187.7

[M+NH4]+

386.15894

194.8

[M+K]+

407.08828

185.9

[M+H-H2O]+

351.12238

175.8

[M+HCOO]-

413.12332

193.2

[M+CH3COO]-

427.13897

191.8

[M+Na-2H]-

389.09979

179.0

[M]+

368.12457

183.3

[M]-

368.12567

183.3

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

Schembl19366727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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