Cobicistat metabolite m16 (C28H41N5O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)N)CC3=CC=CC=C3

InChI

InChI=1S/C28H41N5O3/c1-30-28(35)32-26(14-15-33-16-18-36-19-17-33)27(34)31-25(21-23-10-6-3-7-11-23)13-12-24(29)20-22-8-4-2-5-9-22/h2-11,24-26H,12-21,29H2,1H3,(H,31,34)(H2,30,32,35)/t24-,25-,26+/m1/s1

InChIKey

PHFGAZDFMVXPJZ-CYXNTTPDSA-N

Compound name

(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-(methylcarbamoylamino)-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]+	496.328226	223.0
[M+Na]+	518.310168	217.1
[M-H]-	494.313674	227.9
[M+NH4]+	513.354773	223.7
[M+K]+	534.284108	214.9
[M+H-H2O]+	478.318210	210.4
[M+HCOO]-	540.319151	236.9
[M+CH3COO]-	554.334801	250.6
[M+Na-2H]-	516.295616	220.2
[M]+	495.32040142	217.0
[M]-	495.32149858	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.328226

223.0

[M+Na]+

518.310168

217.1

[M-H]-

494.313674

227.9

[M+NH4]+

513.354773

223.7

[M+K]+

534.284108

214.9

[M+H-H2O]+

478.318210

210.4

[M+HCOO]-

540.319151

236.9

[M+CH3COO]-

554.334801

250.6

[M+Na-2H]-

516.295616

220.2

[M]+

495.32040142

217.0

[M]-

495.32149858

217.0

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

Cobicistat metabolite m16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe