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
2
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 236.6
[M+Na]+ 606.20922 241.8
[M-H]- 582.21272 236.8
[M+NH4]+ 601.25382 239.9
[M+K]+ 622.18316 227.0
[M+H-H2O]+ 566.21726 219.7
[M+HCOO]- 628.21820 241.6
[M+CH3COO]- 642.23385 259.9
[M+Na-2H]- 604.19467 265.0
[M]+ 583.21945 264.4
[M]- 583.22055 264.4
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.