PubChemLite - 52488-15-0 (C26H41N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1CCC2(CC1)CN=C3N(C2)C(CS3)(C4=C(C=CC(=C4)OC)OC)O

InChI

InChI=1S/C26H41N3O3S/c1-4-5-6-7-8-9-14-28-15-12-25(13-16-28)18-27-24-29(19-25)26(30,20-33-24)22-17-21(31-2)10-11-23(22)32-3/h10-11,17,30H,4-9,12-16,18-20H2,1-3H3

InChIKey

DRJCAUKQEGVZHQ-UHFFFAOYSA-N

Compound name

3-(2,5-dimethoxyphenyl)-1'-octylspiro[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]+	476.29415	215.4
[M+Na]+	498.27609	218.8
[M-H]-	474.27959	217.3
[M+NH4]+	493.32069	226.0
[M+K]+	514.25003	213.2
[M+H-H2O]+	458.28413	205.3
[M+HCOO]-	520.28507	219.4
[M+CH3COO]-	534.30072	232.1
[M+Na-2H]-	496.26154	212.4
[M]+	475.28632	216.6
[M]-	475.28742	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.29415

215.4

[M+Na]+

498.27609

218.8

[M-H]-

474.27959

217.3

[M+NH4]+

493.32069

226.0

[M+K]+

514.25003

213.2

[M+H-H2O]+

458.28413

205.3

[M+HCOO]-

520.28507

219.4

[M+CH3COO]-

534.30072

232.1

[M+Na-2H]-

496.26154

212.4

[M]+

475.28632

216.6

[M]-

475.28742

216.6

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

52488-15-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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