PubChemLite - Dihydropyran-2-one deriv. 35 (C27H34O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1O)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C27H34O5S/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/h7-10,13-14,16,28-30H,11-12,15H2,1-6H3

InChIKey

XEADQQOPMRUIEE-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)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]+	471.21998	212.7
[M+Na]+	493.20192	218.1
[M-H]-	469.20542	218.9
[M+NH4]+	488.24652	220.5
[M+K]+	509.17586	214.2
[M+H-H2O]+	453.20996	205.2
[M+HCOO]-	515.21090	219.3
[M+CH3COO]-	529.22655	232.7
[M+Na-2H]-	491.18737	209.7
[M]+	470.21215	216.9
[M]-	470.21325	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.21998

212.7

[M+Na]+

493.20192

218.1

[M-H]-

469.20542

218.9

[M+NH4]+

488.24652

220.5

[M+K]+

509.17586

214.2

[M+H-H2O]+

453.20996

205.2

[M+HCOO]-

515.21090

219.3

[M+CH3COO]-

529.22655

232.7

[M+Na-2H]-

491.18737

209.7

[M]+

470.21215

216.9

[M]-

470.21325

216.9

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

Dihydropyran-2-one deriv. 35

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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