CID 59414275

Cobicistat metabolite m3

Structural Information

Molecular Formula
C38H51N7O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCNCCO)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4
InChI
InChI=1S/C38H51N7O5S2/c1-27(2)36-42-32(25-51-36)23-45(3)37(48)44-34(16-17-39-18-19-46)35(47)41-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)43-38(49)50-24-33-22-40-26-52-33/h4-13,22,25-27,30-31,34,39,46H,14-21,23-24H2,1-3H3,(H,41,47)(H,43,49)(H,44,48)/t30-,31-,34+/m1/s1
InChIKey
XMFHRYIHJKFQMJ-PSUXHBTPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(2-hydroxyethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

749.3393 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.34658 265.7
[M+Na]+ 772.32852 258.3
[M-H]- 748.33202 273.4
[M+NH4]+ 767.37312 261.0
[M+K]+ 788.30246 256.2
[M+H-H2O]+ 732.33656 255.1
[M+HCOO]- 794.33750 273.8
[M+CH3COO]- 808.35315 289.8
[M+Na-2H]- 770.31397 262.1
[M]+ 749.33875 271.9
[M]- 749.33985 271.9
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

patents stripe