Ns00117609 (C23H30N4O3S)

Structural Information

Molecular Formula

SMILES

C1CC(C[C@H]2[C@@H]1C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54)O

InChI

InChI=1S/C23H30N4O3S/c28-16-7-8-17-19(15-16)23(30)27(22(17)29)10-4-3-9-25-11-13-26(14-12-25)21-18-5-1-2-6-20(18)31-24-21/h1-2,5-6,16-17,19,28H,3-4,7-15H2/t16?,17-,19+/m1/s1

InChIKey

PUQHDRPYOGVOMS-QIONWKSUSA-N

Compound name

(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-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]+	443.211136	206.8
[M+Na]+	465.193078	212.6
[M-H]-	441.196584	211.1
[M+NH4]+	460.237683	216.1
[M+K]+	481.167018	205.8
[M+H-H2O]+	425.201120	197.8
[M+HCOO]-	487.202061	211.7
[M+CH3COO]-	501.217711	213.0
[M+Na-2H]-	463.178526	199.8
[M]+	442.20331142	205.5
[M]-	442.20440858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.211136

206.8

[M+Na]+

465.193078

212.6

[M-H]-

441.196584

211.1

[M+NH4]+

460.237683

216.1

[M+K]+

481.167018

205.8

[M+H-H2O]+

425.201120

197.8

[M+HCOO]-

487.202061

211.7

[M+CH3COO]-

501.217711

213.0

[M+Na-2H]-

463.178526

199.8

[M]+

442.20331142

205.5

[M]-

442.20440858

205.5

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

Ns00117609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe