CID 482956

2-desisopropyl-2-ethyl ritonavir

Structural Information

Molecular Formula
C36H46N6O5S2
SMILES
CCC1=NC(=CS1)CN(C)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/C36H46N6O5S2/c1-5-32-38-28(22-48-32)20-42(4)35(45)41-33(24(2)3)34(44)39-27(16-25-12-8-6-9-13-25)18-31(43)30(17-26-14-10-7-11-15-26)40-36(46)47-21-29-19-37-23-49-29/h6-15,19,22-24,27,30-31,33,43H,5,16-18,20-21H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t27-,30-,31-,33-/m0/s1
InChIKey
OYEPOHCIXAAUDI-UDRKEFQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

706.2971 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30438 260.4
[M+Na]+ 729.28632 254.6
[M-H]- 705.28982 268.7
[M+NH4]+ 724.33092 257.6
[M+K]+ 745.26026 253.0
[M+H-H2O]+ 689.29436 250.7
[M+HCOO]- 751.29530 267.1
[M+CH3COO]- 765.31095 280.7
[M+Na-2H]- 727.27177 254.8
[M]+ 706.29655 266.4
[M]- 706.29765 266.4
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

patents stripe