CID 169502231

Cobicistat metabolite m4

Structural Information

Molecular Formula
C35H50N6O4S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.36145 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.36873 250.5
[M+Na]+ 673.35067 252.8
[M+NH4]+ 668.39527 251.8
[M+K]+ 689.32461 250.1
[M-H]- 649.35417 256.5
[M+Na-2H]- 671.33612 254.3
[M]+ 650.36090 252.1
[M]- 650.36200 252.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.