PubChemLite - Dazucorilant (C29H22F4N4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@]2(C1=CC3=C(C2)C=NN3C4=CC=C(C=C4)F)C(=O)C5=CC=CC=N5)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C29H22F4N4O3S/c30-22-6-8-23(9-7-22)37-26-15-21-12-14-36(41(39,40)24-10-4-20(5-11-24)29(31,32)33)18-28(21,16-19(26)17-35-37)27(38)25-3-1-2-13-34-25/h1-11,13,15,17H,12,14,16,18H2/t28-/m0/s1

InChIKey

VXOBXKQLNWYQPQ-NDEPHWFRSA-N

Compound name

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

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]+	583.14218	237.1
[M+Na]+	605.12412	245.3
[M-H]-	581.12762	240.7
[M+NH4]+	600.16872	239.9
[M+K]+	621.09806	236.5
[M+H-H2O]+	565.13216	221.5
[M+HCOO]-	627.13310	237.3
[M+CH3COO]-	641.14875	240.7
[M+Na-2H]-	603.10957	237.1
[M]+	582.13435	233.3
[M]-	582.13545	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.14218

237.1

[M+Na]+

605.12412

245.3

[M-H]-

581.12762

240.7

[M+NH4]+

600.16872

239.9

[M+K]+

621.09806

236.5

[M+H-H2O]+

565.13216

221.5

[M+HCOO]-

627.13310

237.3

[M+CH3COO]-

641.14875

240.7

[M+Na-2H]-

603.10957

237.1

[M]+

582.13435

233.3

[M]-

582.13545

233.3

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

Dazucorilant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe