CID 169501945

Darunavir metabolite 17

Structural Information

Molecular Formula
C33H45N3O14S
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)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C33H45N3O14S/c1-17(2)14-36(51(44,45)19-8-9-21(34)24(13-19)48-32-28(40)26(38)27(39)29(50-32)30(41)42)15-23(37)22(12-18-6-4-3-5-7-18)35-33(43)49-25-16-47-31-20(25)10-11-46-31/h3-9,13,17,20,22-23,25-29,31-32,37-40H,10-12,14-16,34H2,1-2H3,(H,35,43)(H,41,42)/t20-,22-,23+,25-,26?,27?,28?,29?,31+,32?/m0/s1
InChIKey
JZKNBGNTSCZWAH-HWDXPIHISA-N
Compound name
6-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-aminophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

739.2622 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.269476 269.8
[M+Na]+ 762.251418 272.1
[M-H]- 738.254924 272.6
[M+NH4]+ 757.296023 273.3
[M+K]+ 778.225358 276.7
[M+H-H2O]+ 722.259460 257.1
[M+HCOO]- 784.260401 274.0
[M+CH3COO]- 798.276051 276.9
[M+Na-2H]- 760.236866 292.7
[M]+ 739.26165142 295.4
[M]- 739.26274858 295.4
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.