PubChemLite - X9ljn69tfk (C31H38FN3O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)N3C[C@H](N(C[C@@H]3C)CC4=CC(=CC=C4)F)C

InChI

InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30+/m1/s1

InChIKey

KEXJLZMJVOTFOY-QEGDFHJFSA-N

Compound name

N,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide

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]+	488.30718	226.1
[M+Na]+	510.28912	227.9
[M-H]-	486.29262	234.0
[M+NH4]+	505.33372	229.8
[M+K]+	526.26306	221.1
[M+H-H2O]+	470.29716	211.1
[M+HCOO]-	532.29810	238.5
[M+CH3COO]-	546.31375	249.2
[M+Na-2H]-	508.27457	220.2
[M]+	487.29935	222.8
[M]-	487.30045	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.30718

226.1

[M+Na]+

510.28912

227.9

[M-H]-

486.29262

234.0

[M+NH4]+

505.33372

229.8

[M+K]+

526.26306

221.1

[M+H-H2O]+

470.29716

211.1

[M+HCOO]-

532.29810

238.5

[M+CH3COO]-

546.31375

249.2

[M+Na-2H]-

508.27457

220.2

[M]+

487.29935

222.8

[M]-

487.30045

222.8

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

X9ljn69tfk

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe