PubChemLite - Unii-dm2asgkfm4 (C29H36FN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1N)C)C)OC[C@H](CN2CCN(CC2)C3=CC=C(C=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m0/s1

InChIKey

BNGQNTZNOYCZSU-MHZLTWQESA-N

Compound name

(2S)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol

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]+	478.28642	226.3
[M+Na]+	500.26836	239.7
[M+NH4]+	495.31296	231.6
[M+K]+	516.24230	230.7
[M-H]-	476.27186	232.5
[M+Na-2H]-	498.25381	233.1
[M]+	477.27859	229.9
[M]-	477.27969	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.28642

226.3

[M+Na]+

500.26836

239.7

[M+NH4]+

495.31296

231.6

[M+K]+

516.24230

230.7

[M-H]-

476.27186

232.5

[M+Na-2H]-

498.25381

233.1

[M]+

477.27859

229.9

[M]-

477.27969

229.9

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

Unii-dm2asgkfm4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe