PubChemLite - Nms-p715 (C35H39F3N8O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)C(=O)NC6CCN(CC6)C)OC(F)(F)F)C

InChI

InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)

InChIKey

JFOAJUGFHDCBJJ-UHFFFAOYSA-N

Compound name

N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

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]+	677.31698	251.0
[M+Na]+	699.29892	258.0
[M+NH4]+	694.34352	251.2
[M+K]+	715.27286	255.0
[M-H]-	675.30242	252.1
[M+Na-2H]-	697.28437	253.0
[M]+	676.30915	251.6
[M]-	676.31025	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.31698

251.0

[M+Na]+

699.29892

258.0

[M+NH4]+

694.34352

251.2

[M+K]+

715.27286

255.0

[M-H]-

675.30242

252.1

[M+Na-2H]-

697.28437

253.0

[M]+

676.30915

251.6

[M]-

676.31025

251.6

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

Nms-p715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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