PubChemLite - 52419-72-4 (C27H33N3OS)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C=CC(=C2)C3(CSC4=NCC5(CCN(CC5)CC6=CC=CC=C6)CN43)O

InChI

InChI=1S/C27H33N3OS/c31-27(24-11-10-22-8-4-5-9-23(22)16-24)20-32-25-28-18-26(19-30(25)27)12-14-29(15-13-26)17-21-6-2-1-3-7-21/h1-3,6-7,10-11,16,31H,4-5,8-9,12-15,17-20H2

InChIKey

LLVYFTOTALOPMD-UHFFFAOYSA-N

Compound name

1'-benzyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)spiro[5,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6,4'-piperidine]-3-ol

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]+	448.24172	207.3
[M+Na]+	470.22366	211.0
[M-H]-	446.22716	212.5
[M+NH4]+	465.26826	218.8
[M+K]+	486.19760	203.0
[M+H-H2O]+	430.23170	194.3
[M+HCOO]-	492.23264	209.1
[M+CH3COO]-	506.24829	212.1
[M+Na-2H]-	468.20911	205.9
[M]+	447.23389	198.9
[M]-	447.23499	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.24172

207.3

[M+Na]+

470.22366

211.0

[M-H]-

446.22716

212.5

[M+NH4]+

465.26826

218.8

[M+K]+

486.19760

203.0

[M+H-H2O]+

430.23170

194.3

[M+HCOO]-

492.23264

209.1

[M+CH3COO]-

506.24829

212.1

[M+Na-2H]-

468.20911

205.9

[M]+

447.23389

198.9

[M]-

447.23499

198.9

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

52419-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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