CID 129627311

3'-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/c1-17(2)14-30(39(34,35)19-8-9-21(28)23(31)13-19)15-24(32)22(12-18-6-4-3-5-7-18)29-27(33)38-25-16-37-26-20(25)10-11-36-26/h3-9,13,17,20,22,24-26,31-32H,10-12,14-16,28H2,1-2H3,(H,29,33)/t20-,22-,24+,25-,26+/m0/s1
InChIKey
JHSMVOSDDWDUEW-QSDJZFCLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-amino-3-hydroxyphenyl)sulfonyl-(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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.237436 229.2
[M+Na]+ 586.219378 226.6
[M-H]- 562.222884 237.7
[M+NH4]+ 581.263983 232.6
[M+K]+ 602.193318 229.0
[M+H-H2O]+ 546.227420 223.3
[M+HCOO]- 608.228361 237.3
[M+CH3COO]- 622.244011 254.9
[M+Na-2H]- 584.204826 226.0
[M]+ 563.22961142 232.4
[M]- 563.23070858 232.4
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

No patent data available for this compound.