PubChemLite - Mrk003 (C25H31F6N3O2S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2CC3=C(C[C@H]1[C@]24CN(S(=O)(=O)N4)CC(F)(F)F)C=CC(=C3)/C=C/CN5CCC(CC5)C(F)(F)F

InChI

InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1

InChIKey

NKHUILHBYOOZDF-NCOIWELASA-N

Compound name

(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

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]+	552.21138	221.7
[M+Na]+	574.19332	227.2
[M-H]-	550.19682	218.9
[M+NH4]+	569.23792	231.7
[M+K]+	590.16726	221.0
[M+H-H2O]+	534.20136	209.4
[M+HCOO]-	596.20230	216.1
[M+CH3COO]-	610.21795	224.3
[M+Na-2H]-	572.17877	216.5
[M]+	551.20355	209.3
[M]-	551.20465	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.21138

221.7

[M+Na]+

574.19332

227.2

[M-H]-

550.19682

218.9

[M+NH4]+

569.23792

231.7

[M+K]+

590.16726

221.0

[M+H-H2O]+

534.20136

209.4

[M+HCOO]-

596.20230

216.1

[M+CH3COO]-

610.21795

224.3

[M+Na-2H]-

572.17877

216.5

[M]+

551.20355

209.3

[M]-

551.20465

209.3

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

Mrk003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe