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
1
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 263.5
[M+Na]+ 762.25142 268.0
[M+NH4]+ 757.29602 266.4
[M+K]+ 778.22536 267.0
[M-H]- 738.25492 260.0
[M+Na-2H]- 760.23687 280.7
[M]+ 739.26165 264.9
[M]- 739.26275 264.9
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.