CID 169502057

Cobicistat metabolite m16

Structural Information

Molecular Formula
C28H41N5O3
SMILES
CNC(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)N)CC3=CC=CC=C3
InChI
InChI=1S/C28H41N5O3/c1-30-28(35)32-26(14-15-33-16-18-36-19-17-33)27(34)31-25(21-23-10-6-3-7-11-23)13-12-24(29)20-22-8-4-2-5-9-22/h2-11,24-26H,12-21,29H2,1H3,(H,31,34)(H2,30,32,35)/t24-,25-,26+/m1/s1
InChIKey
PHFGAZDFMVXPJZ-CYXNTTPDSA-N
Compound name
(2S)-N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.32095 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.32823 226.4
[M+Na]+ 518.31017 231.0
[M+NH4]+ 513.35477 229.3
[M+K]+ 534.28411 226.2
[M-H]- 494.31367 232.2
[M+Na-2H]- 516.29562 229.9
[M]+ 495.32040 227.9
[M]- 495.32150 227.9
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

No patent data available for this compound.