PubChemLite - 2cl-n(6)-chep-1-deaza-a (C18H25ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C18H25ClN4O4/c19-13-7-11(21-10-5-3-1-2-4-6-10)14-17(22-13)23(9-20-14)18-16(26)15(25)12(8-24)27-18/h7,9-10,12,15-16,18,24-26H,1-6,8H2,(H,21,22)/t12-,15-,16-,18-/m1/s1

InChIKey

OMLNYKJQFLJMTQ-HALQFCHDSA-N

Compound name

(2R,3R,4S,5R)-2-[5-chloro-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]+	397.16371	193.1
[M+Na]+	419.14565	199.3
[M-H]-	395.14915	198.4
[M+NH4]+	414.19025	201.8
[M+K]+	435.11959	198.1
[M+H-H2O]+	379.15369	183.0
[M+HCOO]-	441.15463	200.9
[M+CH3COO]-	455.17028	200.5
[M+Na-2H]-	417.13110	189.9
[M]+	396.15588	189.1
[M]-	396.15698	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16371

193.1

[M+Na]+

419.14565

199.3

[M-H]-

395.14915

198.4

[M+NH4]+

414.19025

201.8

[M+K]+

435.11959

198.1

[M+H-H2O]+

379.15369

183.0

[M+HCOO]-

441.15463

200.9

[M+CH3COO]-

455.17028

200.5

[M+Na-2H]-

417.13110

189.9

[M]+

396.15588

189.1

[M]-

396.15698

189.1

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

2cl-n(6)-chep-1-deaza-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe