Cobicistat metabolite m15 (C31H42N6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)N[C@@H](CCNCCO)C(=O)N[C@H](CC[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)CC3=CC=CC=C3

InChI

InChI=1S/C31H42N6O5S/c1-32-30(40)37-28(14-15-33-16-17-38)29(39)35-25(18-23-8-4-2-5-9-23)12-13-26(19-24-10-6-3-7-11-24)36-31(41)42-21-27-20-34-22-43-27/h2-11,20,22,25-26,28,33,38H,12-19,21H2,1H3,(H,35,39)(H,36,41)(H2,32,37,40)/t25-,26-,28+/m1/s1

InChIKey

ZDPJZYKRMPSLME-GTNKKZTPSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(2-hydroxyethylamino)-2-(methylcarbamoylamino)butanoyl]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]+	611.301036	239.0
[M+Na]+	633.282978	232.2
[M-H]-	609.286484	243.2
[M+NH4]+	628.327583	238.0
[M+K]+	649.256918	229.5
[M+H-H2O]+	593.291020	227.0
[M+HCOO]-	655.291961	252.5
[M+CH3COO]-	669.307611	266.9
[M+Na-2H]-	631.268426	236.4
[M]+	610.29321142	240.3
[M]-	610.29430858	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.301036

239.0

[M+Na]+

633.282978

232.2

[M-H]-

609.286484

243.2

[M+NH4]+

628.327583

238.0

[M+K]+

649.256918

229.5

[M+H-H2O]+

593.291020

227.0

[M+HCOO]-

655.291961

252.5

[M+CH3COO]-

669.307611

266.9

[M+Na-2H]-

631.268426

236.4

[M]+

610.29321142

240.3

[M]-

610.29430858

240.3

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

Cobicistat metabolite m15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe