PubChemLite - 202189-81-9 (C28H36N4O)

Structural Information

Molecular Formula

SMILES

CC1(COC(=N1)C(C)(C)C2=CC=C(C=C2)CCN3CCC(CC3)C4=NC5=CC=CC=C5N4)C

InChI

InChI=1S/C28H36N4O/c1-27(2)19-33-26(31-27)28(3,4)22-11-9-20(10-12-22)13-16-32-17-14-21(15-18-32)25-29-23-7-5-6-8-24(23)30-25/h5-12,21H,13-19H2,1-4H3,(H,29,30)

InChIKey

AGKQHLKOMIVKIV-UHFFFAOYSA-N

Compound name

2-[2-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole

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]+	445.29618	212.5
[M+Na]+	467.27812	218.1
[M-H]-	443.28162	220.0
[M+NH4]+	462.32272	220.1
[M+K]+	483.25206	211.3
[M+H-H2O]+	427.28616	200.5
[M+HCOO]-	489.28710	222.4
[M+CH3COO]-	503.30275	219.1
[M+Na-2H]-	465.26357	210.0
[M]+	444.28835	210.6
[M]-	444.28945	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.29618

212.5

[M+Na]+

467.27812

218.1

[M-H]-

443.28162

220.0

[M+NH4]+

462.32272

220.1

[M+K]+

483.25206

211.3

[M+H-H2O]+

427.28616

200.5

[M+HCOO]-

489.28710

222.4

[M+CH3COO]-

503.30275

219.1

[M+Na-2H]-

465.26357

210.0

[M]+

444.28835

210.6

[M]-

444.28945

210.6

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

202189-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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