PubChemLite - 3-(4-amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-thiophen-3-yl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one (C26H35NO4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H35NO4S2/c1-15(2)26(9-7-17-8-10-32-22(17)14-28)13-20(29)23(24(30)31-26)33-21-11-16(3)19(27)12-18(21)25(4,5)6/h8,10-12,15,28-29H,7,9,13-14,27H2,1-6H3

InChIKey

KDNVPWTZPFWSFE-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-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]+	490.20802	214.6
[M+Na]+	512.18996	219.8
[M-H]-	488.19346	220.9
[M+NH4]+	507.23456	224.0
[M+K]+	528.16390	214.2
[M+H-H2O]+	472.19800	209.0
[M+HCOO]-	534.19894	218.9
[M+CH3COO]-	548.21459	237.7
[M+Na-2H]-	510.17541	209.9
[M]+	489.20019	219.0
[M]-	489.20129	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20802

214.6

[M+Na]+

512.18996

219.8

[M-H]-

488.19346

220.9

[M+NH4]+

507.23456

224.0

[M+K]+

528.16390

214.2

[M+H-H2O]+

472.19800

209.0

[M+HCOO]-

534.19894

218.9

[M+CH3COO]-

548.21459

237.7

[M+Na-2H]-

510.17541

209.9

[M]+

489.20019

219.0

[M]-

489.20129

219.0

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-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-thiophen-3-yl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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