PubChemLite - Cobicistat metabolite m2 (C35H50N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)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/C35H50N6O3S/c1-26(2)34-38-31(25-45-34)24-40(3)35(43)39-32(16-17-41-18-20-44-21-19-41)33(42)37-30(23-28-12-8-5-9-13-28)15-14-29(36)22-27-10-6-4-7-11-27/h4-13,25-26,29-30,32H,14-24,36H2,1-3H3,(H,37,42)(H,39,43)/t29-,30-,32+/m1/s1

InChIKey

GORIKGUQMVKNDU-FUWNPBJGSA-N

Compound name

(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]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]+	635.37378	251.2
[M+Na]+	657.35572	243.9
[M-H]-	633.35922	259.1
[M+NH4]+	652.40032	247.8
[M+K]+	673.32966	241.9
[M+H-H2O]+	617.36376	238.8
[M+HCOO]-	679.36470	258.4
[M+CH3COO]-	693.38035	276.2
[M+Na-2H]-	655.34117	243.7
[M]+	634.36595	249.9
[M]-	634.36705	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.37378

251.2

[M+Na]+

657.35572

243.9

[M-H]-

633.35922

259.1

[M+NH4]+

652.40032

247.8

[M+K]+

673.32966

241.9

[M+H-H2O]+

617.36376

238.8

[M+HCOO]-

679.36470

258.4

[M+CH3COO]-

693.38035

276.2

[M+Na-2H]-

655.34117

243.7

[M]+

634.36595

249.9

[M]-

634.36705

249.9

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

Cobicistat metabolite m2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe