CID 86278280

Ritonavir metabolite m3

Structural Information

Molecular Formula
C36H46N6O6S2
SMILES
CC(C)C1=NC(=CS1)CN(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)O
InChI
InChI=1S/C36H46N6O6S2/c1-23(2)32(41-35(45)42(47)19-28-21-49-34(39-28)24(3)4)33(44)38-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)40-36(46)48-20-29-18-37-22-50-29/h5-14,18,21-24,27,30-32,43,47H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)/t27-,30-,31-,32-/m0/s1
InChIKey
VRECTSFAJINQSP-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[hydroxy-[(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

722.29205 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.299326 259.5
[M+Na]+ 745.281268 252.2
[M-H]- 721.284774 266.6
[M+NH4]+ 740.325873 255.2
[M+K]+ 761.255208 252.1
[M+H-H2O]+ 705.289310 250.5
[M+HCOO]- 767.290251 264.1
[M+CH3COO]- 781.305901 281.7
[M+Na-2H]- 743.266716 253.9
[M]+ 722.29150142 264.6
[M]- 722.29259858 264.6
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.