Cobicistat metabolite m4 (C35H50N6O4S)

Structural Information

Molecular Formula

SMILES

CC(CO)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)N)CC4=CC=CC=C4

InChI

InChI=1S/C35H50N6O4S/c1-26(24-42)34-38-31(25-46-34)23-40(2)35(44)39-32(15-16-41-17-19-45-20-18-41)33(43)37-30(22-28-11-7-4-8-12-28)14-13-29(36)21-27-9-5-3-6-10-27/h3-12,25-26,29-30,32,42H,13-24,36H2,1-2H3,(H,37,43)(H,39,44)/t26?,29-,30-,32+/m1/s1

InChIKey

XVOHIKLOHSLXTN-JKPCMTSPSA-N

Compound name

(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanamide

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]+	651.368726	250.9
[M+Na]+	673.350668	242.8
[M-H]-	649.354174	257.5
[M+NH4]+	668.395273	246.1
[M+K]+	689.324608	241.1
[M+H-H2O]+	633.358710	238.9
[M+HCOO]-	695.359651	256.9
[M+CH3COO]-	709.375301	276.5
[M+Na-2H]-	671.336116	243.8
[M]+	650.36090142	249.2
[M]-	650.36199858	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.368726

250.9

[M+Na]+

673.350668

242.8

[M-H]-

649.354174

257.5

[M+NH4]+

668.395273

246.1

[M+K]+

689.324608

241.1

[M+H-H2O]+

633.358710

238.9

[M+HCOO]-

695.359651

256.9

[M+CH3COO]-

709.375301

276.5

[M+Na-2H]-

671.336116

243.8

[M]+

650.36090142

249.2

[M]-

650.36199858

249.2

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

Cobicistat metabolite m4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe