CID 71749331

Hydroxy ritonavir

Structural Information

Molecular Formula
C37H48N6O6S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C(C)(C)O
InChI
InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1
InChIKey
CLEDZMPJHBBTNZ-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

736.3077 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.314976 262.2
[M+Na]+ 759.296918 255.0
[M-H]- 735.300424 269.3
[M+NH4]+ 754.341523 257.5
[M+K]+ 775.270858 254.8
[M+H-H2O]+ 719.304960 253.5
[M+HCOO]- 781.305901 266.1
[M+CH3COO]- 795.321551 283.9
[M+Na-2H]- 757.282366 258.9
[M]+ 736.30715142 267.6
[M]- 736.30824858 267.6
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

patents stripe