CID 71474000

Atazanavir metabolite m1

Structural Information

Molecular Formula
C38H52N6O8
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)CO)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O8/c1-37(2,3)31(41-35(49)51-6)34(48)43-44(22-26-16-18-27(19-17-26)28-15-11-12-20-39-28)23-30(46)29(21-25-13-9-8-10-14-25)40-33(47)32(38(4,5)24-45)42-36(50)52-7/h8-20,29-32,45-46H,21-24H2,1-7H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t29-,30-,31+,32+/m0/s1
InChIKey
OJYUSGQDUGFHOF-GASGPIRDSA-N
Compound name
methyl N-[(2S)-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
3
Annotation Hits

1
References

0
Patents

720.38464 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.391916 255.5
[M+Na]+ 743.373858 260.1
[M-H]- 719.377364 258.3
[M+NH4]+ 738.418463 259.1
[M+K]+ 759.347798 249.2
[M+H-H2O]+ 703.381900 232.7
[M+HCOO]- 765.382841 260.2
[M+CH3COO]- 779.398491 292.7
[M+Na-2H]- 741.359306 285.9
[M]+ 720.38409142 293.8
[M]- 720.38518858 293.8
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.