PubChemLite - 84449-85-4 (C30H31NO8S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OS(=O)(=O)C)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5

InChI

InChI=1S/C30H31NO8S3/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3

InChIKey

USNAACYIFLJJST-UHFFFAOYSA-N

Compound name

[4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 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]+	630.12843	246.4
[M+Na]+	652.11037	250.5
[M-H]-	628.11387	255.5
[M+NH4]+	647.15497	248.7
[M+K]+	668.08431	245.1
[M+H-H2O]+	612.11841	238.5
[M+HCOO]-	674.11935	248.0
[M+CH3COO]-	688.13500	253.2
[M+Na-2H]-	650.09582	249.0
[M]+	629.12060	253.3
[M]-	629.12170	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.12843

246.4

[M+Na]+

652.11037

250.5

[M-H]-

628.11387

255.5

[M+NH4]+

647.15497

248.7

[M+K]+

668.08431

245.1

[M+H-H2O]+

612.11841

238.5

[M+HCOO]-

674.11935

248.0

[M+CH3COO]-

688.13500

253.2

[M+Na-2H]-

650.09582

249.0

[M]+

629.12060

253.3

[M]-

629.12170

253.3

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

84449-85-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe