PubChemLite - 2cl-n(6)-c-oct-1-deaza-a (C19H27ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C19H27ClN4O4/c20-14-8-12(22-11-6-4-2-1-3-5-7-11)15-18(23-14)24(10-21-15)19-17(27)16(26)13(9-25)28-19/h8,10-11,13,16-17,19,25-27H,1-7,9H2,(H,22,23)/t13-,16-,17-,19-/m1/s1

InChIKey

SAXJBFLQBSTCMU-VVHMCBODSA-N

Compound name

(2R,3R,4S,5R)-2-[5-chloro-7-(cyclooctylamino)imidazo[4,5-b]pyridin-3-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]+	411.17938	186.2
[M+Na]+	433.16132	190.4
[M-H]-	409.16482	188.0
[M+NH4]+	428.20592	190.0
[M+K]+	449.13526	188.7
[M+H-H2O]+	393.16936	181.1
[M+HCOO]-	455.17030	189.0
[M+CH3COO]-	469.18595	188.1
[M+Na-2H]-	431.14677	181.4
[M]+	410.17155	184.9
[M]-	410.17265	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.17938

186.2

[M+Na]+

433.16132

190.4

[M-H]-

409.16482

188.0

[M+NH4]+

428.20592

190.0

[M+K]+

449.13526

188.7

[M+H-H2O]+

393.16936

181.1

[M+HCOO]-

455.17030

189.0

[M+CH3COO]-

469.18595

188.1

[M+Na-2H]-

431.14677

181.4

[M]+

410.17155

184.9

[M]-

410.17265

184.9

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

2cl-n(6)-c-oct-1-deaza-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe