PubChemLite - Perospirone (C23H30N4O2S)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

InChI

InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+

InChIKey

FBVFZWUMDDXLLG-HDICACEKSA-N

Compound name

(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-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]+	427.21623	204.0
[M+Na]+	449.19817	209.8
[M-H]-	425.20167	209.2
[M+NH4]+	444.24277	214.4
[M+K]+	465.17211	203.0
[M+H-H2O]+	409.20621	194.2
[M+HCOO]-	471.20715	210.2
[M+CH3COO]-	485.22280	210.7
[M+Na-2H]-	447.18362	197.3
[M]+	426.20840	202.5
[M]-	426.20950	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21623

204.0

[M+Na]+

449.19817

209.8

[M-H]-

425.20167

209.2

[M+NH4]+

444.24277

214.4

[M+K]+

465.17211

203.0

[M+H-H2O]+

409.20621

194.2

[M+HCOO]-

471.20715

210.2

[M+CH3COO]-

485.22280

210.7

[M+Na-2H]-

447.18362

197.3

[M]+

426.20840

202.5

[M]-

426.20950

202.5

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

Perospirone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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