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
2
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 254.7
[M+Na]+ 757.35317 258.5
[M-H]- 733.35667 257.2
[M+NH4]+ 752.39777 257.9
[M+K]+ 773.32711 248.3
[M+H-H2O]+ 717.36121 231.6
[M+HCOO]- 779.36215 259.0
[M+CH3COO]- 793.37780 292.7
[M+Na-2H]- 755.33862 284.8
[M]+ 734.36340 291.2
[M]- 734.36450 291.2
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.