CID 68042342

Cobicistat metabolite m2

Structural Information

Molecular Formula
C35H50N6O3S
SMILES
CC(C)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/C35H50N6O3S/c1-26(2)34-38-31(25-45-34)24-40(3)35(43)39-32(16-17-41-18-20-44-21-19-41)33(42)37-30(23-28-12-8-5-9-13-28)15-14-29(36)22-27-10-6-4-7-11-27/h4-13,25-26,29-30,32H,14-24,36H2,1-3H3,(H,37,42)(H,39,43)/t29-,30-,32+/m1/s1
InChIKey
GORIKGUQMVKNDU-FUWNPBJGSA-N
Compound name
(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

634.3665 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.37378 251.2
[M+Na]+ 657.35572 243.9
[M-H]- 633.35922 259.1
[M+NH4]+ 652.40032 247.8
[M+K]+ 673.32966 241.9
[M+H-H2O]+ 617.36376 238.8
[M+HCOO]- 679.36470 258.4
[M+CH3COO]- 693.38035 276.2
[M+Na-2H]- 655.34117 243.7
[M]+ 634.36595 249.9
[M]- 634.36705 249.9
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

patents stripe