PubChemLite - Azd6088 (C21H36N4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(CC1)(C)N2CCC(CC2)N3[C@H]4CCCC[C@@H]4NC3=O

InChI

InChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)/t17-,18-/m0/s1

InChIKey

IVJDEIANCSDDAO-ROUUACIJSA-N

Compound name

ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

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]+	393.28603	202.2
[M+Na]+	415.26797	202.2
[M-H]-	391.27147	202.9
[M+NH4]+	410.31257	210.8
[M+K]+	431.24191	197.6
[M+H-H2O]+	375.27601	190.5
[M+HCOO]-	437.27695	204.4
[M+CH3COO]-	451.29260	206.0
[M+Na-2H]-	413.25342	195.3
[M]+	392.27820	190.4
[M]-	392.27930	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.28603

202.2

[M+Na]+

415.26797

202.2

[M-H]-

391.27147

202.9

[M+NH4]+

410.31257

210.8

[M+K]+

431.24191

197.6

[M+H-H2O]+

375.27601

190.5

[M+HCOO]-

437.27695

204.4

[M+CH3COO]-

451.29260

206.0

[M+Na-2H]-

413.25342

195.3

[M]+

392.27820

190.4

[M]-

392.27930

190.4

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

Azd6088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe