PubChemLite - Ro4929097 (C22H20F5N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O

InChI

InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1

InChIKey

OJPLJFIFUQPSJR-INIZCTEOSA-N

Compound name

2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

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]+	470.14978	196.5
[M+Na]+	492.13172	201.4
[M-H]-	468.13522	194.3
[M+NH4]+	487.17632	203.8
[M+K]+	508.10566	201.7
[M+H-H2O]+	452.13976	186.7
[M+HCOO]-	514.14070	203.7
[M+CH3COO]-	528.15635	236.3
[M+Na-2H]-	490.11717	200.9
[M]+	469.14195	187.0
[M]-	469.14305	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14978

196.5

[M+Na]+

492.13172

201.4

[M-H]-

468.13522

194.3

[M+NH4]+

487.17632

203.8

[M+K]+

508.10566

201.7

[M+H-H2O]+

452.13976

186.7

[M+HCOO]-

514.14070

203.7

[M+CH3COO]-

528.15635

236.3

[M+Na-2H]-

490.11717

200.9

[M]+

469.14195

187.0

[M]-

469.14305

187.0

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

Ro4929097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe