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]+ 737.38688 256.1
[M+Na]+ 759.36882 260.1
[M-H]- 735.37232 258.6
[M+NH4]+ 754.41342 259.4
[M+K]+ 775.34276 249.9
[M+H-H2O]+ 719.37686 233.2
[M+HCOO]- 781.37780 260.4
[M+CH3COO]- 795.39345 293.2
[M+Na-2H]- 757.35427 286.3
[M]+ 736.37905 292.7
[M]- 736.38015 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.