CID 25151504

Cobicistat

Structural Information

Molecular Formula
C40H53N7O5S2
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)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5
InChI
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
InChIKey
ZCIGNRJZKPOIKD-CQXVEOKZSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

346
References

5277
Patents

775.355 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.36228 266.2
[M+Na]+ 798.34422 258.5
[M-H]- 774.34772 276.8
[M+NH4]+ 793.38882 258.5
[M+K]+ 814.31816 257.6
[M+H-H2O]+ 758.35226 256.1
[M+HCOO]- 820.35320 270.1
[M+CH3COO]- 834.36885 292.1
[M+Na-2H]- 796.32967 261.3
[M]+ 775.35445 270.3
[M]- 775.35555 270.3
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.