CID 118753114

Atazanavir metabolite m8

Structural Information

Molecular Formula
C38H52N6O9
SMILES
CC(C)(CO)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(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/C38H52N6O9/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/h7-19,29-32,45-47H,20-24H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)/t29-,30-,31+,32+/m0/s1
InChIKey
PDYAZFTYXMMWGY-GASGPIRDSA-N
Compound name
methyl N-[(2S)-4-hydroxy-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-4-hydroxy-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-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

1
References

0
Patents

736.3796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.38688 259.6
[M+Na]+ 759.36882 265.4
[M+NH4]+ 754.41342 264.5
[M+K]+ 775.34276 259.0
[M-H]- 735.37232 258.6
[M+Na-2H]- 757.35427 279.3
[M]+ 736.37905 262.9
[M]- 736.38015 262.9
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.