PubChemLite - N(6)-chep-1-deaza-a (C18H26N4O4)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)NC2=C3C(=NC=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H26N4O4/c23-9-13-15(24)16(25)18(26-13)22-10-20-14-12(7-8-19-17(14)22)21-11-5-3-1-2-4-6-11/h7-8,10-11,13,15-16,18,23-25H,1-6,9H2,(H,19,21)/t13-,15-,16-,18-/m1/s1

InChIKey

OUNUAAZXFANVEB-GFOCRRMGSA-N

Compound name

(2R,3R,4S,5R)-2-[7-(cycloheptylamino)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]+	363.20268	185.4
[M+Na]+	385.18462	189.4
[M-H]-	361.18812	190.7
[M+NH4]+	380.22922	194.1
[M+K]+	401.15856	189.2
[M+H-H2O]+	345.19266	175.5
[M+HCOO]-	407.19360	197.4
[M+CH3COO]-	421.20925	192.8
[M+Na-2H]-	383.17007	183.2
[M]+	362.19485	179.1
[M]-	362.19595	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.20268

185.4

[M+Na]+

385.18462

189.4

[M-H]-

361.18812

190.7

[M+NH4]+

380.22922

194.1

[M+K]+

401.15856

189.2

[M+H-H2O]+

345.19266

175.5

[M+HCOO]-

407.19360

197.4

[M+CH3COO]-

421.20925

192.8

[M+Na-2H]-

383.17007

183.2

[M]+

362.19485

179.1

[M]-

362.19595

179.1

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

N(6)-chep-1-deaza-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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