CID 148192

Atazanavir

Structural Information

Molecular Formula
C38H52N6O7
SMILES
CC(C)(C)[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)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKey
AXRYRYVKAWYZBR-GASGPIRDSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-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
8
Annotation Hits

1732
References

30049
Patents

704.3898 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.39708 262.0
[M+Na]+ 727.37902 253.6
[M-H]- 703.38252 267.5
[M+NH4]+ 722.42362 255.7
[M+K]+ 743.35296 257.5
[M+H-H2O]+ 687.38706 250.3
[M+HCOO]- 749.38800 273.5
[M+CH3COO]- 763.40365 291.7
[M+Na-2H]- 725.36447 285.2
[M]+ 704.38925 263.9
[M]- 704.39035 263.9
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.