PubChemLite - Schembl5881253 (C26H34N2O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1SC3=C(CC(OC3=O)(C4CCCC4)C5CCCC5)O)SC(=N2)N

InChI

InChI=1S/C26H34N2O3S2/c1-25(2,3)17-12-18-21(33-24(27)28-18)13-20(17)32-22-19(29)14-26(31-23(22)30,15-8-4-5-9-15)16-10-6-7-11-16/h12-13,15-16,29H,4-11,14H2,1-3H3,(H2,27,28)

InChIKey

UPLWXBUPQCIORU-UHFFFAOYSA-N

Compound name

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2,2-dicyclopentyl-4-hydroxy-3H-pyran-6-one

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]+	487.20836	214.0
[M+Na]+	509.19030	220.8
[M-H]-	485.19380	225.2
[M+NH4]+	504.23490	227.8
[M+K]+	525.16424	216.3
[M+H-H2O]+	469.19834	211.2
[M+HCOO]-	531.19928	219.6
[M+CH3COO]-	545.21493	222.1
[M+Na-2H]-	507.17575	208.4
[M]+	486.20053	215.3
[M]-	486.20163	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20836

214.0

[M+Na]+

509.19030

220.8

[M-H]-

485.19380

225.2

[M+NH4]+

504.23490

227.8

[M+K]+

525.16424

216.3

[M+H-H2O]+

469.19834

211.2

[M+HCOO]-

531.19928

219.6

[M+CH3COO]-

545.21493

222.1

[M+Na-2H]-

507.17575

208.4

[M]+

486.20053

215.3

[M]-

486.20163

215.3

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

Schembl5881253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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