PubChemLite - 459841-96-4 (C25H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=N1)S(=O)(=O)N(CC(C)C)C2=C(C=C3CCCC3=C2)OCC4=CC=C(C=C4)C(=O)O

InChI

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

InChIKey

IOXMDBQCUCDLAF-UHFFFAOYSA-N

Compound name

4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]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	213.4
[M+Na]+	523.13317	221.6
[M+NH4]+	518.17777	218.7
[M+K]+	539.10711	217.2
[M-H]-	499.13667	216.5
[M+Na-2H]-	521.11862	217.9
[M]+	500.14340	216.1
[M]-	500.14450	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.15123

213.4

[M+Na]+

523.13317

221.6

[M+NH4]+

518.17777

218.7

[M+K]+

539.10711

217.2

[M-H]-

499.13667

216.5

[M+Na-2H]-

521.11862

217.9

[M]+

500.14340

216.1

[M]-

500.14450

216.1

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

459841-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe