CID 118753150

Atazanavir metabolite m10

Structural Information

Molecular Formula
C38H52N6O9
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)(CO)CO)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O9/c1-37(2,3)31(41-35(50)52-5)34(49)43-44(21-26-15-17-27(18-16-26)28-14-10-11-19-39-28)22-30(47)29(20-25-12-8-7-9-13-25)40-33(48)32(42-36(51)53-6)38(4,23-45)24-46/h7-19,29-32,45-47H,20-24H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)/t29-,30-,31+,32+/m0/s1
InChIKey
LVOLKWCMALJDSO-GASGPIRDSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-4-hydroxy-3-(hydroxymethyl)-2-(methoxycarbonylamino)-3-methylbutanoyl]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
2
Annotation Hits

1
References

0
Patents

736.3796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.386876 256.1
[M+Na]+ 759.368818 260.1
[M-H]- 735.372324 258.6
[M+NH4]+ 754.413423 259.4
[M+K]+ 775.342758 249.9
[M+H-H2O]+ 719.376860 233.2
[M+HCOO]- 781.377801 260.4
[M+CH3COO]- 795.393451 293.2
[M+Na-2H]- 757.354266 286.3
[M]+ 736.37905142 292.7
[M]- 736.38014858 292.7
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.