PubChemLite - Asp4132 (C32H35F3N6O2)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C=C1)CN2CCC(CC2)C3=CC4=C(C=C3)N=C(N4)C(=O)N5CCN(CC5)CC6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C32H35F3N6O2/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38)

InChIKey

KKRRTZFDLYCBDK-UHFFFAOYSA-N

Compound name

[6-[1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

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]+	593.28462	245.6
[M+Na]+	615.26656	248.5
[M-H]-	591.27006	247.7
[M+NH4]+	610.31116	240.6
[M+K]+	631.24050	237.6
[M+H-H2O]+	575.27460	226.7
[M+HCOO]-	637.27554	245.1
[M+CH3COO]-	651.29119	245.8
[M+Na-2H]-	613.25201	239.2
[M]+	592.27679	236.3
[M]-	592.27789	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.28462

245.6

[M+Na]+

615.26656

248.5

[M-H]-

591.27006

247.7

[M+NH4]+

610.31116

240.6

[M+K]+

631.24050

237.6

[M+H-H2O]+

575.27460

226.7

[M+HCOO]-

637.27554

245.1

[M+CH3COO]-

651.29119

245.8

[M+Na-2H]-

613.25201

239.2

[M]+

592.27679

236.3

[M]-

592.27789

236.3

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

Asp4132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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