PubChemLite - Bi 113823 (C26H44N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@H](C2)N3CCN(CC3)C)C)OC

InChI

InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1

InChIKey

BUIJBFHGUQJYSD-XZOQPEGZSA-N

Compound name

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide

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]+	525.31048	225.1
[M+Na]+	547.29242	224.2
[M-H]-	523.29592	231.9
[M+NH4]+	542.33702	228.5
[M+K]+	563.26636	222.8
[M+H-H2O]+	507.30046	213.9
[M+HCOO]-	569.30140	232.2
[M+CH3COO]-	583.31705	256.0
[M+Na-2H]-	545.27787	220.0
[M]+	524.30265	227.3
[M]-	524.30375	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.31048

225.1

[M+Na]+

547.29242

224.2

[M-H]-

523.29592

231.9

[M+NH4]+

542.33702

228.5

[M+K]+

563.26636

222.8

[M+H-H2O]+

507.30046

213.9

[M+HCOO]-

569.30140

232.2

[M+CH3COO]-

583.31705

256.0

[M+Na-2H]-

545.27787

220.0

[M]+

524.30265

227.3

[M]-

524.30375

227.3

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

Bi 113823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe