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]+ 792.35713 264.2
[M+Na]+ 814.33907 255.5
[M-H]- 790.34257 273.5
[M+NH4]+ 809.38367 255.1
[M+K]+ 830.31301 255.1
[M+H-H2O]+ 774.34711 254.6
[M+HCOO]- 836.34805 267.0
[M+CH3COO]- 850.36370 292.3
[M+Na-2H]- 812.32452 260.3
[M]+ 791.34930 267.9
[M]- 791.35040 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.