CID 169502088

Atazanavir metabolite m12

Structural Information

Molecular Formula
C38H50N6O8
SMILES
CC(C)(C)C(=NC(=O)OC)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
InChI
InChI=1S/C38H50N6O8/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/h8-20,29-30,32,45-46H,21-24H2,1-7H3,(H,40,47)(H,42,50)(H,43,48)/t29-,30-,32+/m0/s1
InChIKey
QRWWZZXGEWOUID-LHHUKBANSA-N
Compound name
methyl N-[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-ylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

718.369 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.37628 255.2
[M+Na]+ 741.35822 259.9
[M-H]- 717.36172 258.1
[M+NH4]+ 736.40282 245.6
[M+K]+ 757.33216 258.4
[M+H-H2O]+ 701.36626 250.7
[M+HCOO]- 763.36720 230.1
[M+CH3COO]- 777.38285 293.2
[M+Na-2H]- 739.34367 285.2
[M]+ 718.36845 293.8
[M]- 718.36955 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.