Lumateperone (C24H28FN3O)

Structural Information

Molecular Formula

SMILES

CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1

InChIKey

HOIIHACBCFLJET-SFTDATJTSA-N

Compound name

1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-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]+	394.22893	199.6
[M+Na]+	416.21087	204.4
[M-H]-	392.21437	201.0
[M+NH4]+	411.25547	211.1
[M+K]+	432.18481	196.6
[M+H-H2O]+	376.21891	186.9
[M+HCOO]-	438.21985	207.0
[M+CH3COO]-	452.23550	205.7
[M+Na-2H]-	414.19632	197.2
[M]+	393.22110	195.6
[M]-	393.22220	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.22893

199.6

[M+Na]+

416.21087

204.4

[M-H]-

392.21437

201.0

[M+NH4]+

411.25547

211.1

[M+K]+

432.18481

196.6

[M+H-H2O]+

376.21891

186.9

[M+HCOO]-

438.21985

207.0

[M+CH3COO]-

452.23550

205.7

[M+Na-2H]-

414.19632

197.2

[M]+

393.22110

195.6

[M]-

393.22220

195.6

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

Lumateperone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe