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]+ 721.39192 255.5
[M+Na]+ 743.37386 260.1
[M-H]- 719.37736 258.3
[M+NH4]+ 738.41846 259.1
[M+K]+ 759.34780 249.2
[M+H-H2O]+ 703.38190 232.7
[M+HCOO]- 765.38284 260.2
[M+CH3COO]- 779.39849 292.7
[M+Na-2H]- 741.35931 285.9
[M]+ 720.38409 293.8
[M]- 720.38519 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.