PubChemLite - Cj-17493 (C24H29F3N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C2=CC(=C(C=C2CCO1)OC)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)C(F)(F)F

InChI

InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1

InChIKey

ODEBBNRINYMIRX-ACIOBRDBSA-N

Compound name

(2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-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]+	435.22538	205.8
[M+Na]+	457.20732	214.6
[M+NH4]+	452.25192	211.9
[M+K]+	473.18126	205.9
[M-H]-	433.21082	207.9
[M+Na-2H]-	455.19277	210.4
[M]+	434.21755	207.6
[M]-	434.21865	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.22538

205.8

[M+Na]+

457.20732

214.6

[M+NH4]+

452.25192

211.9

[M+K]+

473.18126

205.9

[M-H]-

433.21082

207.9

[M+Na-2H]-

455.19277

210.4

[M]+

434.21755

207.6

[M]-

434.21865

207.6

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

Cj-17493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe