PubChemLite - 3-(3-tert-butyl-benzo[b]thiophen-2-yl-sulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one (C29H34O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1(CC(=C(C(=O)O1)SC2=C(C3=CC=CC=C3S2)C(C)(C)C)O)CCC4=CC=CC=C4CO

InChI

InChI=1S/C29H34O4S2/c1-18(2)29(15-14-19-10-6-7-11-20(19)17-30)16-22(31)25(26(32)33-29)35-27-24(28(3,4)5)21-12-8-9-13-23(21)34-27/h6-13,18,30-31H,14-17H2,1-5H3

InChIKey

QLWJPKWZYOZPGV-UHFFFAOYSA-N

Compound name

5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-[2-[2-(hydroxymethyl)phenyl]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]+	511.19713	221.2
[M+Na]+	533.17907	227.9
[M-H]-	509.18257	229.1
[M+NH4]+	528.22367	231.1
[M+K]+	549.15301	222.2
[M+H-H2O]+	493.18711	215.2
[M+HCOO]-	555.18805	225.8
[M+CH3COO]-	569.20370	237.7
[M+Na-2H]-	531.16452	219.4
[M]+	510.18930	228.2
[M]-	510.19040	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19713

221.2

[M+Na]+

533.17907

227.9

[M-H]-

509.18257

229.1

[M+NH4]+

528.22367

231.1

[M+K]+

549.15301

222.2

[M+H-H2O]+

493.18711

215.2

[M+HCOO]-

555.18805

225.8

[M+CH3COO]-

569.20370

237.7

[M+Na-2H]-

531.16452

219.4

[M]+

510.18930

228.2

[M]-

510.19040

228.2

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

3-(3-tert-butyl-benzo[b]thiophen-2-yl-sulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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