CID 169502105

Atazanavir metabolite m9

Structural Information

Molecular Formula
C38H50N6O9
SMILES
CC(C)(CO)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)/C(=C/N(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)CO)NC(=O)OC)/O)NC(=O)OC
InChI
InChI=1S/C38H50N6O9/c1-37(2,23-45)31(41-35(50)52-5)33(48)40-29(20-25-12-8-7-9-13-25)30(47)22-44(43-34(49)32(38(3,4)24-46)42-36(51)53-6)21-26-15-17-27(18-16-26)28-14-10-11-19-39-28/h7-19,22,29,31-32,45-47H,20-21,23-24H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)/b30-22-/t29-,31+,32+/m0/s1
InChIKey
RPJQYTWXUJSSBI-LNNKYLDISA-N
Compound name
methyl N-[(2S)-4-hydroxy-1-[2-[(Z,3S)-2-hydroxy-3-[[(2S)-4-hydroxy-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbut-1-enyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.36395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.37123 257.6
[M+Na]+ 757.35317 263.4
[M+NH4]+ 752.39777 262.6
[M+K]+ 773.32711 257.1
[M-H]- 733.35667 256.6
[M+Na-2H]- 755.33862 277.6
[M]+ 734.36340 261.0
[M]- 734.36450 261.0
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.