PubChemLite - Tandospirone (C21H29N5O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-

InChIKey

CEIJFEGBUDEYSX-FZDBZEDMSA-N

Compound name

(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-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]+	384.23940	195.8
[M+Na]+	406.22134	200.4
[M-H]-	382.22484	198.6
[M+NH4]+	401.26594	207.9
[M+K]+	422.19528	194.9
[M+H-H2O]+	366.22938	185.0
[M+HCOO]-	428.23032	204.7
[M+CH3COO]-	442.24597	202.4
[M+Na-2H]-	404.20679	188.2
[M]+	383.23157	192.6
[M]-	383.23267	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.23940

195.8

[M+Na]+

406.22134

200.4

[M-H]-

382.22484

198.6

[M+NH4]+

401.26594

207.9

[M+K]+

422.19528

194.9

[M+H-H2O]+

366.22938

185.0

[M+HCOO]-

428.23032

204.7

[M+CH3COO]-

442.24597

202.4

[M+Na-2H]-

404.20679

188.2

[M]+

383.23157

192.6

[M]-

383.23267

192.6

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

Tandospirone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe