PubChemLite - Nivegacetor (C23H25F2N7O2)

Structural Information

Molecular Formula

SMILES

COC1=NN=CC(=C1)N2C[C@H]3CC[C@@H](C2)C3NC4=NN5CC[C@H](C5=N4)OC6=CC(=CC(=C6)F)F

InChI

InChI=1S/C23H25F2N7O2/c1-33-20-9-17(10-26-29-20)31-11-13-2-3-14(12-31)21(13)27-23-28-22-19(4-5-32(22)30-23)34-18-7-15(24)6-16(25)8-18/h6-10,13-14,19,21H,2-5,11-12H2,1H3,(H,27,30)/t13-,14+,19-,21?/m1/s1

InChIKey

YYYGNCPNCFDABE-GMFBMTQSSA-N

Compound name

(7R)-7-(3,5-difluorophenoxy)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-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]+	470.21105	205.3
[M+Na]+	492.19299	212.5
[M-H]-	468.19649	209.7
[M+NH4]+	487.23759	212.6
[M+K]+	508.16693	205.6
[M+H-H2O]+	452.20103	191.9
[M+HCOO]-	514.20197	215.1
[M+CH3COO]-	528.21762	211.5
[M+Na-2H]-	490.17844	199.6
[M]+	469.20322	203.8
[M]-	469.20432	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21105

205.3

[M+Na]+

492.19299

212.5

[M-H]-

468.19649

209.7

[M+NH4]+

487.23759

212.6

[M+K]+

508.16693

205.6

[M+H-H2O]+

452.20103

191.9

[M+HCOO]-

514.20197

215.1

[M+CH3COO]-

528.21762

211.5

[M+Na-2H]-

490.17844

199.6

[M]+

469.20322

203.8

[M]-

469.20432

203.8

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

Nivegacetor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe