PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-aminophenyl)ethyl]-6-isopropyl-5,6-dihydro-2h-pyran-2-one (C27H36N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O

InChI

InChI=1S/C27H36N2O3S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,30H,11-12,15,28-29H2,1-6H3

InChIKey

JYNMTMPESNHQSR-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-[2-(4-aminophenyl)ethyl]-4-hydroxy-2-propan-2-yl-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]+	469.25194	217.0
[M+Na]+	491.23388	222.0
[M-H]-	467.23738	224.5
[M+NH4]+	486.27848	225.1
[M+K]+	507.20782	217.3
[M+H-H2O]+	451.24192	208.5
[M+HCOO]-	513.24286	226.7
[M+CH3COO]-	527.25851	242.3
[M+Na-2H]-	489.21933	213.2
[M]+	468.24411	218.4
[M]-	468.24521	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25194

217.0

[M+Na]+

491.23388

222.0

[M-H]-

467.23738

224.5

[M+NH4]+

486.27848

225.1

[M+K]+

507.20782

217.3

[M+H-H2O]+

451.24192

208.5

[M+HCOO]-

513.24286

226.7

[M+CH3COO]-

527.25851

242.3

[M+Na-2H]-

489.21933

213.2

[M]+

468.24411

218.4

[M]-

468.24521

218.4

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

3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-aminophenyl)ethyl]-6-isopropyl-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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