PubChemLite - N(6)-c-oct-1-deaza-a (C19H28N4O4)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)NC2=C3C(=NC=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C19H28N4O4/c24-10-14-16(25)17(26)19(27-14)23-11-21-15-13(8-9-20-18(15)23)22-12-6-4-2-1-3-5-7-12/h8-9,11-12,14,16-17,19,24-26H,1-7,10H2,(H,20,22)/t14-,16-,17-,19-/m1/s1

InChIKey

APTKSGDBXBZUEM-KLICCBINSA-N

Compound name

(2R,3R,4S,5R)-2-[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]+	377.21834	178.7
[M+Na]+	399.20028	182.3
[M-H]-	375.20378	180.6
[M+NH4]+	394.24488	182.7
[M+K]+	415.17422	181.3
[M+H-H2O]+	359.20832	173.6
[M+HCOO]-	421.20926	183.7
[M+CH3COO]-	435.22491	181.0
[M+Na-2H]-	397.18573	174.9
[M]+	376.21051	176.5
[M]-	376.21161	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.21834

178.7

[M+Na]+

399.20028

182.3

[M-H]-

375.20378

180.6

[M+NH4]+

394.24488

182.7

[M+K]+

415.17422

181.3

[M+H-H2O]+

359.20832

173.6

[M+HCOO]-

421.20926

183.7

[M+CH3COO]-

435.22491

181.0

[M+Na-2H]-

397.18573

174.9

[M]+

376.21051

176.5

[M]-

376.21161

176.5

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

N(6)-c-oct-1-deaza-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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