PubChemLite - Ono-8539 (C25H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)O)COC2=C(C=C3CCCC3=C2)N(CC(C)C)S(=O)(=O)C4=NC=CS4

InChI

InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)

InChIKey

ALLLQQUASFFEKP-UHFFFAOYSA-N

Compound name

3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]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]+	501.15123	219.6
[M+Na]+	523.13317	224.7
[M-H]-	499.13667	228.8
[M+NH4]+	518.17777	229.8
[M+K]+	539.10711	220.9
[M+H-H2O]+	483.14121	213.6
[M+HCOO]-	545.14215	228.2
[M+CH3COO]-	559.15780	238.8
[M+Na-2H]-	521.11862	216.1
[M]+	500.14340	227.1
[M]-	500.14450	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.15123

219.6

[M+Na]+

523.13317

224.7

[M-H]-

499.13667

228.8

[M+NH4]+

518.17777

229.8

[M+K]+

539.10711

220.9

[M+H-H2O]+

483.14121

213.6

[M+HCOO]-

545.14215

228.2

[M+CH3COO]-

559.15780

238.8

[M+Na-2H]-

521.11862

216.1

[M]+

500.14340

227.1

[M]-

500.14450

227.1

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

Ono-8539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe