PubChemLite - Schembl31732357 (C22H29F3N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CCC3)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H29F3N2O2/c1-15(2)19-14-29-21-10-3-11-26(13-18(21)8-9-20(28)27(19)21)12-16-4-6-17(7-5-16)22(23,24)25/h4-7,15,18-19H,3,8-14H2,1-2H3/t18-,19-,21-/m1/s1

InChIKey

CGZZJTSAUJOTIM-SFHLNBCPSA-N

Compound name

(1R,4S,9R)-4-propan-2-yl-11-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,11-diazatricyclo[7.5.0.01,5]tetradecan-6-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]+	411.22538	194.1
[M+Na]+	433.20732	198.0
[M-H]-	409.21082	197.0
[M+NH4]+	428.25192	205.1
[M+K]+	449.18126	196.4
[M+H-H2O]+	393.21536	182.9
[M+HCOO]-	455.21630	199.1
[M+CH3COO]-	469.23195	200.4
[M+Na-2H]-	431.19277	191.4
[M]+	410.21755	184.1
[M]-	410.21865	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.22538

194.1

[M+Na]+

433.20732

198.0

[M-H]-

409.21082

197.0

[M+NH4]+

428.25192

205.1

[M+K]+

449.18126

196.4

[M+H-H2O]+

393.21536

182.9

[M+HCOO]-

455.21630

199.1

[M+CH3COO]-

469.23195

200.4

[M+Na-2H]-

431.19277

191.4

[M]+

410.21755

184.1

[M]-

410.21865

184.1

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

Schembl31732357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe