PubChemLite - Ahr antagonist 5 free base (C25H24FN7)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2N=C(N=C(N2N=C1)N[C@@H]3CCC4=C(C3)C5=CC=CC=C5N4)C6=CC(=CN=C6)F

InChI

InChI=1S/C25H24FN7/c1-14(2)20-13-28-33-24(20)31-23(15-9-16(26)12-27-11-15)32-25(33)29-17-7-8-22-19(10-17)18-5-3-4-6-21(18)30-22/h3-6,9,11-14,17,30H,7-8,10H2,1-2H3,(H,29,31,32)/t17-/m1/s1

InChIKey

QPFPBVPZIIDXGT-QGZVFWFLSA-N

Compound name

(3R)-N-[2-(5-fluoropyridin-3-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

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]+	442.21501	205.3
[M+Na]+	464.19695	215.3
[M-H]-	440.20045	209.2
[M+NH4]+	459.24155	211.9
[M+K]+	480.17089	204.8
[M+H-H2O]+	424.20499	192.0
[M+HCOO]-	486.20593	217.0
[M+CH3COO]-	500.22158	212.1
[M+Na-2H]-	462.18240	205.9
[M]+	441.20718	205.0
[M]-	441.20828	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.21501

205.3

[M+Na]+

464.19695

215.3

[M-H]-

440.20045

209.2

[M+NH4]+

459.24155

211.9

[M+K]+

480.17089

204.8

[M+H-H2O]+

424.20499

192.0

[M+HCOO]-

486.20593

217.0

[M+CH3COO]-

500.22158

212.1

[M+Na-2H]-

462.18240

205.9

[M]+

441.20718

205.0

[M]-

441.20828

205.0

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

Ahr antagonist 5 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe