CID 86278281

Ritonavir metabolite m10

Structural Information

Molecular Formula
C37H48N6O6S2
SMILES
CC(C)C1=NC(=CS1)CN(CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O6S2/c1-24(2)33(42-36(47)43(23-44)19-29-21-50-35(40-29)25(3)4)34(46)39-28(15-26-11-7-5-8-12-26)17-32(45)31(16-27-13-9-6-10-14-27)41-37(48)49-20-30-18-38-22-51-30/h5-14,18,21-22,24-25,28,31-33,44-45H,15-17,19-20,23H2,1-4H3,(H,39,46)(H,41,48)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChIKey
CYQJXDGHGQCURZ-XGKFQTDJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[hydroxymethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3077 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.314976 262.9
[M+Na]+ 759.296918 255.1
[M-H]- 735.300424 269.8
[M+NH4]+ 754.341523 258.1
[M+K]+ 775.270858 254.9
[M+H-H2O]+ 719.304960 253.8
[M+HCOO]- 781.305901 267.2
[M+CH3COO]- 795.321551 284.2
[M+Na-2H]- 757.282366 257.0
[M]+ 736.30715142 268.3
[M]- 736.30824858 268.3
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.