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]+ 723.29933 259.5
[M+Na]+ 745.28127 252.2
[M-H]- 721.28477 266.6
[M+NH4]+ 740.32587 255.2
[M+K]+ 761.25521 252.1
[M+H-H2O]+ 705.28931 250.5
[M+HCOO]- 767.29025 264.1
[M+CH3COO]- 781.30590 281.7
[M+Na-2H]- 743.26672 253.9
[M]+ 722.29150 264.6
[M]- 722.29260 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.