PubChemLite - Lurasidone (C28H36N4O2S)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O

InChI

InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

InChIKey

PQXKDMSYBGKCJA-CVTJIBDQSA-N

Compound name

(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

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]+	493.26318	217.3
[M+Na]+	515.24512	222.1
[M-H]-	491.24862	226.1
[M+NH4]+	510.28972	230.2
[M+K]+	531.21906	216.4
[M+H-H2O]+	475.25316	210.6
[M+HCOO]-	537.25410	221.0
[M+CH3COO]-	551.26975	223.2
[M+Na-2H]-	513.23057	203.4
[M]+	492.25535	215.3
[M]-	492.25645	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.26318

217.3

[M+Na]+

515.24512

222.1

[M-H]-

491.24862

226.1

[M+NH4]+

510.28972

230.2

[M+K]+

531.21906

216.4

[M+H-H2O]+

475.25316

210.6

[M+HCOO]-

537.25410

221.0

[M+CH3COO]-

551.26975

223.2

[M+Na-2H]-

513.23057

203.4

[M]+

492.25535

215.3

[M]-

492.25645

215.3

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

Lurasidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe