Ns00117123 (C23H30N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2/t18-,23+/m1/s1

InChIKey

HXAWRAUHOFHYIX-JPYJTQIMSA-N

Compound name

(3aS,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-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]+	443.211136	205.5
[M+Na]+	465.193078	211.6
[M-H]-	441.196584	209.6
[M+NH4]+	460.237683	216.5
[M+K]+	481.167018	205.1
[M+H-H2O]+	425.201120	196.3
[M+HCOO]-	487.202061	210.5
[M+CH3COO]-	501.217711	211.8
[M+Na-2H]-	463.178526	200.6
[M]+	442.20331142	204.2
[M]-	442.20440858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.211136

205.5

[M+Na]+

465.193078

211.6

[M-H]-

441.196584

209.6

[M+NH4]+

460.237683

216.5

[M+K]+

481.167018

205.1

[M+H-H2O]+

425.201120

196.3

[M+HCOO]-

487.202061

210.5

[M+CH3COO]-

501.217711

211.8

[M+Na-2H]-

463.178526

200.6

[M]+

442.20331142

204.2

[M]-

442.20440858

204.2

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

Ns00117123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe