CID 16729878

4-hydroxy darunavir

Structural Information

Molecular Formula
C27H37N3O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H37N3O8S/c1-17(2)14-30(39(34,35)21-9-5-19(28)6-10-21)15-24(32)23(13-18-3-7-20(31)8-4-18)29-27(33)38-25-16-37-26-22(25)11-12-36-26/h3-10,17,22-26,31-32H,11-16,28H2,1-2H3,(H,29,33)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
SNQVQNQWAPHMDK-HEXNFIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.23016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.23744 226.7
[M+Na]+ 586.21938 228.1
[M+NH4]+ 581.26398 228.3
[M+K]+ 602.19332 230.8
[M-H]- 562.22288 230.2
[M+Na-2H]- 584.20483 226.2
[M]+ 563.22961 227.5
[M]- 563.23071 227.5
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.