PubChemLite - Cobicistat metabolite m9 (C33H44N6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4

InChI

InChI=1S/C33H44N6O5S/c1-34-32(41)38-30(14-15-39-16-18-43-19-17-39)31(40)36-27(20-25-8-4-2-5-9-25)12-13-28(21-26-10-6-3-7-11-26)37-33(42)44-23-29-22-35-24-45-29/h2-11,22,24,27-28,30H,12-21,23H2,1H3,(H,36,40)(H,37,42)(H2,34,38,41)/t27-,28-,30+/m1/s1

InChIKey

PIELYTOQFNJZHH-QVKOCQLISA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

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]+	637.31668	243.5
[M+Na]+	659.29862	235.8
[M-H]-	635.30212	250.5
[M+NH4]+	654.34322	239.2
[M+K]+	675.27256	234.2
[M+H-H2O]+	619.30666	231.1
[M+HCOO]-	681.30760	252.2
[M+CH3COO]-	695.32325	269.6
[M+Na-2H]-	657.28407	240.2
[M]+	636.30885	242.6
[M]-	636.30995	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.31668

243.5

[M+Na]+

659.29862

235.8

[M-H]-

635.30212

250.5

[M+NH4]+

654.34322

239.2

[M+K]+

675.27256

234.2

[M+H-H2O]+

619.30666

231.1

[M+HCOO]-

681.30760

252.2

[M+CH3COO]-

695.32325

269.6

[M+Na-2H]-

657.28407

240.2

[M]+

636.30885

242.6

[M]-

636.30995

242.6

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

Cobicistat metabolite m9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe