CID 169502234

Darunavir metabolite 18

Structural Information

Molecular Formula
C33H45N3O13S
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)NC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42)/t22-,23-,24+,25-,26?,27?,28?,29?,30?,32+/m0/s1
InChIKey
XXXHCLBMCZVFGB-XCGFPPGVSA-N
Compound name
6-[4-[[(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]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

723.26733 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.27461 267.8
[M+Na]+ 746.25655 270.1
[M-H]- 722.26005 270.4
[M+NH4]+ 741.30115 271.3
[M+K]+ 762.23049 274.7
[M+H-H2O]+ 706.26459 254.6
[M+HCOO]- 768.26553 272.0
[M+CH3COO]- 782.28118 275.0
[M+Na-2H]- 744.24200 290.4
[M]+ 723.26678 293.9
[M]- 723.26788 293.9
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.