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]+ 735.371226 254.7
[M+Na]+ 757.353168 258.5
[M-H]- 733.356674 257.2
[M+NH4]+ 752.397773 257.9
[M+K]+ 773.327108 248.3
[M+H-H2O]+ 717.361210 231.6
[M+HCOO]- 779.362151 259.0
[M+CH3COO]- 793.377801 292.7
[M+Na-2H]- 755.338616 284.8
[M]+ 734.36340142 291.2
[M]- 734.36449858 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

literature stripe

Patent stripe

No patent data available for this compound.