PubChemLite - 52419-70-2 (C25H31N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)C2(CSC3=NCC4(CCN(CC4)CC5=CC=CC=C5)CN32)O

InChI

InChI=1S/C25H31N3O3S/c1-30-20-8-9-22(31-2)21(14-20)25(29)18-32-23-26-16-24(17-28(23)25)10-12-27(13-11-24)15-19-6-4-3-5-7-19/h3-9,14,29H,10-13,15-18H2,1-2H3

InChIKey

OBJNXOSXCZAFLD-UHFFFAOYSA-N

Compound name

1'-benzyl-3-(2,5-dimethoxyphenyl)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]+	454.21590	208.2
[M+Na]+	476.19784	213.7
[M-H]-	452.20134	214.1
[M+NH4]+	471.24244	219.1
[M+K]+	492.17178	207.7
[M+H-H2O]+	436.20588	196.8
[M+HCOO]-	498.20682	214.0
[M+CH3COO]-	512.22247	214.5
[M+Na-2H]-	474.18329	207.4
[M]+	453.20807	206.5
[M]-	453.20917	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21590

208.2

[M+Na]+

476.19784

213.7

[M-H]-

452.20134

214.1

[M+NH4]+

471.24244

219.1

[M+K]+

492.17178

207.7

[M+H-H2O]+

436.20588

196.8

[M+HCOO]-

498.20682

214.0

[M+CH3COO]-

512.22247

214.5

[M+Na-2H]-

474.18329

207.4

[M]+

453.20807

206.5

[M]-

453.20917

206.5

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

52419-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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