PubChemLite - Schembl6303508 (C27H36O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(S3)CO)C(C)C)O

InChI

InChI=1S/C27H36O5S2/c1-16(2)27(10-9-19-7-8-20(15-29)33-19)13-22(30)24(25(31)32-27)34-23-11-17(3)18(14-28)12-21(23)26(4,5)6/h7-8,11-12,16,28-30H,9-10,13-15H2,1-6H3

InChIKey

NXBMHDSMKLBMEK-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-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]+	505.20768	217.0
[M+Na]+	527.18962	221.8
[M-H]-	503.19312	222.4
[M+NH4]+	522.23422	225.5
[M+K]+	543.16356	216.5
[M+H-H2O]+	487.19766	211.8
[M+HCOO]-	549.19860	219.5
[M+CH3COO]-	563.21425	235.8
[M+Na-2H]-	525.17507	212.1
[M]+	504.19985	223.0
[M]-	504.20095	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.20768

217.0

[M+Na]+

527.18962

221.8

[M-H]-

503.19312

222.4

[M+NH4]+

522.23422

225.5

[M+K]+

543.16356

216.5

[M+H-H2O]+

487.19766

211.8

[M+HCOO]-

549.19860

219.5

[M+CH3COO]-

563.21425

235.8

[M+Na-2H]-

525.17507

212.1

[M]+

504.19985

223.0

[M]-

504.20095

223.0

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

Schembl6303508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe