67763-23-9 (C27H30O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C27H30O5S/c1-15(2)21-13-19(28)11-17(5)25(21)27(23-9-7-8-10-24(23)33(30,31)32-27)26-18(6)12-20(29)14-22(26)16(3)4/h7-16,28-29H,1-6H3

InChIKey

LQHVMDMLAXRPAD-UHFFFAOYSA-N

Compound name

4-[3-(4-hydroxy-2-methyl-6-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-5-propan-2-ylphenol

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]+	467.188676	207.8
[M+Na]+	489.170618	217.5
[M-H]-	465.174124	217.7
[M+NH4]+	484.215223	221.4
[M+K]+	505.144558	213.6
[M+H-H2O]+	449.178660	201.9
[M+HCOO]-	511.179601	218.4
[M+CH3COO]-	525.195251	233.6
[M+Na-2H]-	487.156066	205.3
[M]+	466.18085142	215.3
[M]-	466.18194858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.188676

207.8

[M+Na]+

489.170618

217.5

[M-H]-

465.174124

217.7

[M+NH4]+

484.215223

221.4

[M+K]+

505.144558

213.6

[M+H-H2O]+

449.178660

201.9

[M+HCOO]-

511.179601

218.4

[M+CH3COO]-

525.195251

233.6

[M+Na-2H]-

487.156066

205.3

[M]+

466.18085142

215.3

[M]-

466.18194858

215.3

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

67763-23-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe