CID 59414269

Cobicistat metabolite m9

Structural Information

Molecular Formula
C33H44N6O5S
SMILES
CNC(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
InChI
InChI=1S/C33H44N6O5S/c1-34-32(41)38-30(14-15-39-16-18-43-19-17-39)31(40)36-27(20-25-8-4-2-5-9-25)12-13-28(21-26-10-6-3-7-11-26)37-33(42)44-23-29-22-35-24-45-29/h2-11,22,24,27-28,30H,12-21,23H2,1H3,(H,36,40)(H,37,42)(H2,34,38,41)/t27-,28-,30+/m1/s1
InChIKey
PIELYTOQFNJZHH-QVKOCQLISA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

636.3094 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.31668 244.5
[M+Na]+ 659.29862 247.2
[M+NH4]+ 654.34322 245.7
[M+K]+ 675.27256 244.1
[M-H]- 635.30212 250.2
[M+Na-2H]- 657.28407 249.2
[M]+ 636.30885 246.0
[M]- 636.30995 246.0
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.