CID 169501937

Atazanavir metabolite m4

Structural Information

Molecular Formula
C38H52N6O8
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(=O)C=CN3)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(20-24-12-10-9-11-13-24)30(46)23-44(43-34(48)32(38(4,5)6)42-36(50)52-8)22-25-14-16-26(17-15-25)28-21-27(45)18-19-39-28/h9-19,21,29-32,46H,20,22-23H2,1-8H3,(H,39,45)(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t29-,30-,31+,32+/m0/s1
InChIKey
JTJYMIDKDTVENA-GASGPIRDSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(4-oxo-1H-pyridin-2-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.391916 254.8
[M+Na]+ 743.373858 259.6
[M-H]- 719.377364 257.9
[M+NH4]+ 738.418463 258.6
[M+K]+ 759.347798 248.2
[M+H-H2O]+ 703.381900 232.3
[M+HCOO]- 765.382841 259.7
[M+CH3COO]- 779.398491 293.2
[M+Na-2H]- 741.359306 285.6
[M]+ 720.38409142 293.4
[M]- 720.38518858 293.4
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.