CID 169502007

Cobicistat metabolite m1

Structural Information

Molecular Formula
C40H53N7O6S2
SMILES
CC(CO)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/C40H53N7O6S2/c1-29(25-48)38-43-34(27-54-38)24-46(2)39(50)45-36(15-16-47-17-19-52-20-18-47)37(49)42-32(21-30-9-5-3-6-10-30)13-14-33(22-31-11-7-4-8-12-31)44-40(51)53-26-35-23-41-28-55-35/h3-12,23,27-29,32-33,36,48H,13-22,24-26H2,1-2H3,(H,42,49)(H,44,51)(H,45,50)/t29?,32-,33-,36+/m1/s1
InChIKey
NJIAAGKQZKKERZ-PETXPVMUSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

791.34985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.357126 264.2
[M+Na]+ 814.339068 255.5
[M-H]- 790.342574 273.5
[M+NH4]+ 809.383673 255.1
[M+K]+ 830.313008 255.1
[M+H-H2O]+ 774.347110 254.6
[M+HCOO]- 836.348051 267.0
[M+CH3COO]- 850.363701 292.3
[M+Na-2H]- 812.324516 260.3
[M]+ 791.34930142 267.9
[M]- 791.35039858 267.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.