PubChemLite - Unii-h5khp6oq62 (C30H31F6N7O2)

Structural Information

Molecular Formula

SMILES

C1CN([C@@H](CN1CC2=NNN=C2CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H31F6N7O2/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)28(44)43-6-5-42(16-23(43)13-20-15-37-25-4-2-1-3-24(20)25)18-27-26(38-40-39-27)17-41-7-9-45-10-8-41/h1-4,11-12,14-15,23,37H,5-10,13,16-18H2,(H,38,39,40)/t23-/m1/s1

InChIKey

SXASYKWUZQHLET-HSZRJFAPSA-N

Compound name

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]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]+	636.25158	245.4
[M+Na]+	658.23352	249.6
[M-H]-	634.23702	244.1
[M+NH4]+	653.27812	238.2
[M+K]+	674.20746	239.3
[M+H-H2O]+	618.24156	227.4
[M+HCOO]-	680.24250	239.0
[M+CH3COO]-	694.25815	244.7
[M+Na-2H]-	656.21897	236.5
[M]+	635.24375	233.4
[M]-	635.24485	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.25158

245.4

[M+Na]+

658.23352

249.6

[M-H]-

634.23702

244.1

[M+NH4]+

653.27812

238.2

[M+K]+

674.20746

239.3

[M+H-H2O]+

618.24156

227.4

[M+HCOO]-

680.24250

239.0

[M+CH3COO]-

694.25815

244.7

[M+Na-2H]-

656.21897

236.5

[M]+

635.24375

233.4

[M]-

635.24485

233.4

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

Unii-h5khp6oq62

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe