PubChemLite - Tlr7/8-in-1 (C29H40N8O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C=NN(C2=N1)C)N3CCC4=C(C3)C(=NN4CC56CCC(CC5)(CC6)NC(=O)[C@@H]7COCCN7)C

InChI

InChI=1S/C29H40N8O2/c1-19-14-25(21-15-31-35(3)26(21)32-19)36-12-4-24-22(16-36)20(2)34-37(24)18-28-5-8-29(9-6-28,10-7-28)33-27(38)23-17-39-13-11-30-23/h14-15,23,30H,4-13,16-18H2,1-3H3,(H,33,38)/t23-,28?,29?/m0/s1

InChIKey

OXDQXRVWDYGAHX-SAVAPUMLSA-N

Compound name

(3S)-N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-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]+	533.33468	208.4
[M+Na]+	555.31662	210.1
[M-H]-	531.32012	205.8
[M+NH4]+	550.36122	214.5
[M+K]+	571.29056	204.0
[M+H-H2O]+	515.32466	192.5
[M+HCOO]-	577.32560	202.4
[M+CH3COO]-	591.34125	209.7
[M+Na-2H]-	553.30207	207.8
[M]+	532.32685	205.6
[M]-	532.32795	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.33468

208.4

[M+Na]+

555.31662

210.1

[M-H]-

531.32012

205.8

[M+NH4]+

550.36122

214.5

[M+K]+

571.29056

204.0

[M+H-H2O]+

515.32466

192.5

[M+HCOO]-

577.32560

202.4

[M+CH3COO]-

591.34125

209.7

[M+Na-2H]-

553.30207

207.8

[M]+

532.32685

205.6

[M]-

532.32795

205.6

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

Tlr7/8-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe