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
2
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 223.0
[M+Na]+ 518.31017 217.1
[M-H]- 494.31367 227.9
[M+NH4]+ 513.35477 223.7
[M+K]+ 534.28411 214.9
[M+H-H2O]+ 478.31821 210.4
[M+HCOO]- 540.31915 236.9
[M+CH3COO]- 554.33480 250.6
[M+Na-2H]- 516.29562 220.2
[M]+ 495.32040 217.0
[M]- 495.32150 217.0
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.