CID 44334979

N-desmethylritonavir

Structural Information

Molecular Formula
C36H46N6O5S2
SMILES
CC(C)C1=NC(=CS1)CNC(=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/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1
InChIKey
SQANVQYLDPEULW-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

706.2971 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.304376 258.0
[M+Na]+ 729.286318 251.7
[M-H]- 705.289824 265.1
[M+NH4]+ 724.330923 254.6
[M+K]+ 745.260258 249.7
[M+H-H2O]+ 689.294360 248.7
[M+HCOO]- 751.295301 263.4
[M+CH3COO]- 765.310951 279.0
[M+Na-2H]- 727.271766 252.4
[M]+ 706.29655142 262.4
[M]- 706.29764858 262.4
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.