PubChemLite - Ro 41-5253 (C28H36O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C

InChI

InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+

InChIKey

JEIWQRITHXYGIF-LVZFUZTISA-N

Compound name

4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

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]+	485.23561	214.4
[M+Na]+	507.21755	219.4
[M-H]-	483.22105	218.9
[M+NH4]+	502.26215	226.5
[M+K]+	523.19149	213.9
[M+H-H2O]+	467.22559	206.8
[M+HCOO]-	529.22653	223.6
[M+CH3COO]-	543.24218	236.6
[M+Na-2H]-	505.20300	212.3
[M]+	484.22778	220.6
[M]-	484.22888	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23561

214.4

[M+Na]+

507.21755

219.4

[M-H]-

483.22105

218.9

[M+NH4]+

502.26215

226.5

[M+K]+

523.19149

213.9

[M+H-H2O]+

467.22559

206.8

[M+HCOO]-

529.22653

223.6

[M+CH3COO]-

543.24218

236.6

[M+Na-2H]-

505.20300

212.3

[M]+

484.22778

220.6

[M]-

484.22888

220.6

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

Ro 41-5253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe