PubChemLite - 207736-50-3 (C28H36O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3

InChIKey

KIHOETJLGKXHER-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] methanesulfonate

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]+	549.19753	223.9
[M+Na]+	571.17947	228.0
[M-H]-	547.18297	230.0
[M+NH4]+	566.22407	228.6
[M+K]+	587.15341	224.6
[M+H-H2O]+	531.18751	216.4
[M+HCOO]-	593.18845	225.8
[M+CH3COO]-	607.20410	245.0
[M+Na-2H]-	569.16492	223.7
[M]+	548.18970	231.5
[M]-	548.19080	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.19753

223.9

[M+Na]+

571.17947

228.0

[M-H]-

547.18297

230.0

[M+NH4]+

566.22407

228.6

[M+K]+

587.15341

224.6

[M+H-H2O]+

531.18751

216.4

[M+HCOO]-

593.18845

225.8

[M+CH3COO]-

607.20410

245.0

[M+Na-2H]-

569.16492

223.7

[M]+

548.18970

231.5

[M]-

548.19080

231.5

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

207736-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe