CID 169501811

Darunavir metabolite 11

Structural Information

Molecular Formula
C26H37N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC(=C(C=C2)N)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C26H37N3O10S/c1-14(2)12-29(13-19(30)18(28)10-15-6-4-3-5-7-15)40(36,37)16-8-9-17(27)20(11-16)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h3-9,11,14,18-19,21-24,26,30-33H,10,12-13,27-28H2,1-2H3,(H,34,35)/t18-,19+,21?,22?,23?,24?,26?/m0/s1
InChIKey
BVTIIDYGYUSNKM-JFORIESBSA-N
Compound name
6-[2-amino-5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.22 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.22728 227.6
[M+Na]+ 606.20922 229.1
[M+NH4]+ 601.25382 226.4
[M+K]+ 622.18316 232.9
[M-H]- 582.21272 228.0
[M+Na-2H]- 604.19467 252.2
[M]+ 583.21945 227.3
[M]- 583.22055 227.3
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.