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
2
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 250.9
[M+Na]+ 673.35067 242.8
[M-H]- 649.35417 257.5
[M+NH4]+ 668.39527 246.1
[M+K]+ 689.32461 241.1
[M+H-H2O]+ 633.35871 238.9
[M+HCOO]- 695.35965 256.9
[M+CH3COO]- 709.37530 276.5
[M+Na-2H]- 671.33612 243.8
[M]+ 650.36090 249.2
[M]- 650.36200 249.2
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.