PubChemLite - Mk-7246 (C21H21FN2O4S)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

InChIKey

JTCAGRAKUAAYDY-OAHLLOKOSA-N

Compound name

2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic 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]+	417.12788	192.9
[M+Na]+	439.10982	203.6
[M+NH4]+	434.15442	199.0
[M+K]+	455.08376	198.1
[M-H]-	415.11332	194.4
[M+Na-2H]-	437.09527	197.5
[M]+	416.12005	195.1
[M]-	416.12115	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.12788

192.9

[M+Na]+

439.10982

203.6

[M+NH4]+

434.15442

199.0

[M+K]+

455.08376

198.1

[M-H]-

415.11332

194.4

[M+Na-2H]-

437.09527

197.5

[M]+

416.12005

195.1

[M]-

416.12115

195.1

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

Mk-7246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe