PubChemLite - Chembl1092947 (C26H27F3N4O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)NCC(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(F)(F)F

InChI

InChI=1S/C26H27F3N4O/c27-26(28,29)19-3-6-21-22(10-19)33-24(32-21)18-1-4-20(5-2-18)31-23(34)14-30-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17,30H,7-9,11-14H2,(H,31,34)(H,32,33)

InChIKey

CMIJSDHDBZDRMK-UHFFFAOYSA-N

Compound name

2-(1-adamantylamino)-N-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]acetamide

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]+	469.22096	199.0
[M+Na]+	491.20290	200.5
[M-H]-	467.20640	193.7
[M+NH4]+	486.24750	212.3
[M+K]+	507.17684	192.8
[M+H-H2O]+	451.21094	185.5
[M+HCOO]-	513.21188	199.0
[M+CH3COO]-	527.22753	202.0
[M+Na-2H]-	489.18835	206.3
[M]+	468.21313	195.1
[M]-	468.21423	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22096

199.0

[M+Na]+

491.20290

200.5

[M-H]-

467.20640

193.7

[M+NH4]+

486.24750

212.3

[M+K]+

507.17684

192.8

[M+H-H2O]+

451.21094

185.5

[M+HCOO]-

513.21188

199.0

[M+CH3COO]-

527.22753

202.0

[M+Na-2H]-

489.18835

206.3

[M]+

468.21313

195.1

[M]-

468.21423

195.1

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

Chembl1092947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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