CID 169502262

Cobicistat metabolite m15

Structural Information

Molecular Formula
C31H42N6O5S
SMILES
CNC(=O)N[C@@H](CCNCCO)C(=O)N[C@H](CC[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)CC3=CC=CC=C3
InChI
InChI=1S/C31H42N6O5S/c1-32-30(40)37-28(14-15-33-16-17-38)29(39)35-25(18-23-8-4-2-5-9-23)12-13-26(19-24-10-6-3-7-11-24)36-31(41)42-21-27-20-34-22-43-27/h2-11,20,22,25-26,28,33,38H,12-19,21H2,1H3,(H,35,39)(H,36,41)(H2,32,37,40)/t25-,26-,28+/m1/s1
InChIKey
ZDPJZYKRMPSLME-GTNKKZTPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(2-hydroxyethylamino)-2-(methylcarbamoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.29376 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30104 239.0
[M+Na]+ 633.28298 232.2
[M-H]- 609.28648 243.2
[M+NH4]+ 628.32758 238.0
[M+K]+ 649.25692 229.5
[M+H-H2O]+ 593.29102 227.0
[M+HCOO]- 655.29196 252.5
[M+CH3COO]- 669.30761 266.9
[M+Na-2H]- 631.26843 236.4
[M]+ 610.29321 240.3
[M]- 610.29431 240.3
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.