CID 71748962

Hydroxy darunavir

Structural Information

Molecular Formula
C27H37N3O8S
SMILES
CC(C)(CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N)O
InChI
InChI=1S/C27H37N3O8S/c1-27(2,33)17-30(39(34,35)20-10-8-19(28)9-11-20)15-23(31)22(14-18-6-4-3-5-7-18)29-26(32)38-24-16-37-25-21(24)12-13-36-25/h3-11,21-25,31,33H,12-17,28H2,1-2H3,(H,29,32)/t21-,22-,23+,24-,25+/m0/s1
InChIKey
XGXCRIIMIUNTCF-ARXROMJUSA-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-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

563.23016 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.237436 226.0
[M+Na]+ 586.219378 223.2
[M-H]- 562.222884 234.3
[M+NH4]+ 581.263983 229.3
[M+K]+ 602.193318 225.7
[M+H-H2O]+ 546.227420 220.4
[M+HCOO]- 608.228361 233.8
[M+CH3COO]- 622.244011 253.0
[M+Na-2H]- 584.204826 226.4
[M]+ 563.22961142 228.8
[M]- 563.23070858 228.8
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.