CID 91976272

Hydroxyritonavir (m2)

Structural Information

Molecular Formula
C37H48N6O6S2
SMILES
CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(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)
InChIKey
CLEDZMPJHBBTNZ-UHFFFAOYSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[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

11
Patents

736.3077 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.31498 262.2
[M+Na]+ 759.29692 255.0
[M-H]- 735.30042 269.3
[M+NH4]+ 754.34152 257.5
[M+K]+ 775.27086 254.8
[M+H-H2O]+ 719.30496 253.5
[M+HCOO]- 781.30590 266.1
[M+CH3COO]- 795.32155 283.9
[M+Na-2H]- 757.28237 258.9
[M]+ 736.30715 267.6
[M]- 736.30825 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.