CID 169502097

Darunavir metabolite 20

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)OC4C(C([C@@H](C(O4)C(=O)O)O)O)O)S(=O)(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(43,44)21-10-8-20(34)9-11-21)16-24(47-32-28(39)26(37)27(38)29(49-32)30(40)41)23(14-19-6-4-3-5-7-19)35-33(42)48-25-17-46-31-22(25)12-13-45-31/h3-11,18,22-29,31-32,37-39H,12-17,34H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,24+,25-,26?,27-,28?,29?,31+,32?/m0/s1
InChIKey
QZOVHLAWBUMQFG-BBJSHQQXSA-N
Compound name
(3S)-6-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]oxy-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.274606 268.1
[M+Na]+ 746.256548 270.5
[M-H]- 722.260054 270.8
[M+NH4]+ 741.301153 271.6
[M+K]+ 762.230488 274.8
[M+H-H2O]+ 706.264590 254.9
[M+HCOO]- 768.265531 272.3
[M+CH3COO]- 782.281181 275.3
[M+Na-2H]- 744.241996 290.6
[M]+ 723.26678142 294.5
[M]- 723.26787858 294.5
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.