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

No literature data available for this compound.

Patent stripe

patents stripe