PubChemLite - Chembl478696 (C22H20F6N2O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)N2CCN(CC2)C(=O)CC3=CC=C(C=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C22H20F6N2O5S/c1-35-20(32)15-11-17(22(26,27)28)13-18(12-15)36(33,34)30-8-6-29(7-9-30)19(31)10-14-2-4-16(5-3-14)21(23,24)25/h2-5,11-13H,6-10H2,1H3

InChIKey

GJGRAMGTQURCNW-UHFFFAOYSA-N

Compound name

methyl 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate

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]+	539.10701	217.4
[M+Na]+	561.08895	223.2
[M-H]-	537.09245	215.9
[M+NH4]+	556.13355	219.6
[M+K]+	577.06289	217.6
[M+H-H2O]+	521.09699	202.9
[M+HCOO]-	583.09793	217.1
[M+CH3COO]-	597.11358	240.0
[M+Na-2H]-	559.07440	215.0
[M]+	538.09918	211.7
[M]-	538.10028	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.10701

217.4

[M+Na]+

561.08895

223.2

[M-H]-

537.09245

215.9

[M+NH4]+

556.13355

219.6

[M+K]+

577.06289

217.6

[M+H-H2O]+

521.09699

202.9

[M+HCOO]-

583.09793

217.1

[M+CH3COO]-

597.11358

240.0

[M+Na-2H]-

559.07440

215.0

[M]+

538.09918

211.7

[M]-

538.10028

211.7

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

Chembl478696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe