PubChemLite - 263842-82-6 (C33H38O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C33H38O7S2/c1-21(2)33(17-16-23-12-14-24(34)15-13-23)20-27(35)30(31(36)39-33)41-29-18-22(3)28(19-26(29)32(4,5)6)40-42(37,38)25-10-8-7-9-11-25/h7-15,18-19,21,34-35H,16-17,20H2,1-6H3

InChIKey

SDRPKGKRKVQSQP-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] benzenesulfonate

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]+	611.21318	241.1
[M+Na]+	633.19512	244.4
[M-H]-	609.19862	249.6
[M+NH4]+	628.23972	242.6
[M+K]+	649.16906	240.6
[M+H-H2O]+	593.20316	231.6
[M+HCOO]-	655.20410	242.8
[M+CH3COO]-	669.21975	255.3
[M+Na-2H]-	631.18057	241.1
[M]+	610.20535	247.5
[M]-	610.20645	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.21318

241.1

[M+Na]+

633.19512

244.4

[M-H]-

609.19862

249.6

[M+NH4]+

628.23972

242.6

[M+K]+

649.16906

240.6

[M+H-H2O]+

593.20316

231.6

[M+HCOO]-

655.20410

242.8

[M+CH3COO]-

669.21975

255.3

[M+Na-2H]-

631.18057

241.1

[M]+

610.20535

247.5

[M]-

610.20645

247.5

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

263842-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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