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]+ 707.30438 258.0
[M+Na]+ 729.28632 251.7
[M-H]- 705.28982 265.1
[M+NH4]+ 724.33092 254.6
[M+K]+ 745.26026 249.7
[M+H-H2O]+ 689.29436 248.7
[M+HCOO]- 751.29530 263.4
[M+CH3COO]- 765.31095 279.0
[M+Na-2H]- 727.27177 252.4
[M]+ 706.29655 262.4
[M]- 706.29765 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.