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
1
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]+ 724.27461 262.6
[M+Na]+ 746.25655 267.0
[M+NH4]+ 741.30115 265.3
[M+K]+ 762.23049 265.7
[M-H]- 722.26005 258.9
[M+Na-2H]- 744.24200 279.2
[M]+ 723.26678 263.8
[M]- 723.26788 263.8
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.