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]+ 740.26948 269.8
[M+Na]+ 762.25142 272.1
[M-H]- 738.25492 272.6
[M+NH4]+ 757.29602 273.3
[M+K]+ 778.22536 276.7
[M+H-H2O]+ 722.25946 257.1
[M+HCOO]- 784.26040 274.0
[M+CH3COO]- 798.27605 276.9
[M+Na-2H]- 760.23687 292.7
[M]+ 739.26165 295.4
[M]- 739.26275 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.