CID 66890891

Darunavir metabolite 15

Structural Information

Molecular Formula
C20H29N3O4S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC(=C(C=C2)N)O
InChI
InChI=1S/C20H29N3O4S/c1-14(2)12-23(28(26,27)16-8-9-17(21)19(24)11-16)13-20(25)18(22)10-15-6-4-3-5-7-15/h3-9,11,14,18,20,24-25H,10,12-13,21-22H2,1-2H3/t18-,20+/m0/s1
InChIKey
WWWIHCNFYLYPBT-AZUAARDMSA-N
Compound name
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

407.18787 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19515 194.6
[M+Na]+ 430.17709 200.5
[M+NH4]+ 425.22169 198.5
[M+K]+ 446.15103 196.6
[M-H]- 406.18059 196.4
[M+Na-2H]- 428.16254 198.2
[M]+ 407.18732 195.9
[M]- 407.18842 195.9
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.