CID 169501922

P-hydroxyatazanavir

Structural Information

Molecular Formula
C38H52N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[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/C38H52N6O8/c1-37(2,3)31(41-35(49)51-7)33(47)40-29(21-24-14-18-27(45)19-15-24)30(46)23-44(43-34(48)32(38(4,5)6)42-36(50)52-8)22-25-12-16-26(17-13-25)28-11-9-10-20-39-28/h9-20,29-32,45-46H,21-23H2,1-8H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t29-,30-,31+,32+/m0/s1
InChIKey
IZMDNYHPQLUEFK-GASGPIRDSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-4-(4-hydroxyphenyl)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]-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

720.38464 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.391916 256.2
[M+Na]+ 743.373858 261.1
[M-H]- 719.377364 259.2
[M+NH4]+ 738.418463 259.9
[M+K]+ 759.347798 249.7
[M+H-H2O]+ 703.381900 233.7
[M+HCOO]- 765.382841 261.0
[M+CH3COO]- 779.398491 293.6
[M+Na-2H]- 741.359306 287.0
[M]+ 720.38409142 294.8
[M]- 720.38518858 294.8
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.