Iti-333 (C22H24FN3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]2[C@H]1N3CC(=O)NC4=CC=CC2=C43)CCCOC5=CC=C(C=C5)F

InChI

InChI=1S/C22H24FN3O2/c23-15-5-7-16(8-6-15)28-12-2-10-25-11-9-20-18(13-25)17-3-1-4-19-22(17)26(20)14-21(27)24-19/h1,3-8,18,20H,2,9-14H2,(H,24,27)/t18-,20-/m0/s1

InChIKey

MXIJXDUPULMKIE-ICSRJNTNSA-N

Compound name

(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

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]+	382.192516	192.6
[M+Na]+	404.174458	198.2
[M-H]-	380.177964	193.1
[M+NH4]+	399.219063	204.0
[M+K]+	420.148398	190.3
[M+H-H2O]+	364.182500	180.5
[M+HCOO]-	426.183441	200.6
[M+CH3COO]-	440.199091	199.1
[M+Na-2H]-	402.159906	192.4
[M]+	381.18469142	188.5
[M]-	381.18578858	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.192516

192.6

[M+Na]+

404.174458

198.2

[M-H]-

380.177964

193.1

[M+NH4]+

399.219063

204.0

[M+K]+

420.148398

190.3

[M+H-H2O]+

364.182500

180.5

[M+HCOO]-

426.183441

200.6

[M+CH3COO]-

440.199091

199.1

[M+Na-2H]-

402.159906

192.4

[M]+

381.18469142

188.5

[M]-

381.18578858

188.5

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

Iti-333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe