PubChemLite - 197915-40-5 (C34H40O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCO)O

InChI

InChI=1S/C34H40O7S/c1-23-20-30(27(33(2,3)4)21-29(23)40-19-17-36)42-31-28(37)22-34(41-32(31)38,15-14-24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-18-16-35/h5-13,20-21,35-37H,14-19,22H2,1-4H3

InChIKey

ZSTDXHSSUJYLQK-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-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]+	593.25673	245.2
[M+Na]+	615.23867	248.1
[M-H]-	591.24217	253.2
[M+NH4]+	610.28327	246.7
[M+K]+	631.21261	244.2
[M+H-H2O]+	575.24671	234.2
[M+HCOO]-	637.24765	251.9
[M+CH3COO]-	651.26330	252.5
[M+Na-2H]-	613.22412	242.8
[M]+	592.24890	251.8
[M]-	592.25000	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.25673

245.2

[M+Na]+

615.23867

248.1

[M-H]-

591.24217

253.2

[M+NH4]+

610.28327

246.7

[M+K]+

631.21261

244.2

[M+H-H2O]+

575.24671

234.2

[M+HCOO]-

637.24765

251.9

[M+CH3COO]-

651.26330

252.5

[M+Na-2H]-

613.22412

242.8

[M]+

592.24890

251.8

[M]-

592.25000

251.8

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

197915-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe