CID 169502001

Atazanavir-glucuronide

Structural Information

Molecular Formula
C44H60N6O13
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)OC
InChI
InChI=1S/C44H60N6O13/c1-43(2,3)35(47-41(58)60-7)37(54)46-29(22-25-14-10-9-11-15-25)30(62-40-33(53)31(51)32(52)34(63-40)39(56)57)24-50(49-38(55)36(44(4,5)6)48-42(59)61-8)23-26-17-19-27(20-18-26)28-16-12-13-21-45-28/h9-21,29-36,40,51-53H,22-24H2,1-8H3,(H,46,54)(H,47,58)(H,48,59)(H,49,55)(H,56,57)/t29-,30?,31-,32-,33+,34-,35+,36+,40+/m0/s1
InChIKey
NDZPBOMFTDEHQH-SMPMWKMZSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.4218 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.42908 283.6
[M+Na]+ 903.41102 289.3
[M+NH4]+ 898.45562 289.1
[M+K]+ 919.38496 285.2
[M-H]- 879.41452 283.6
[M+Na-2H]- 901.39647 307.4
[M]+ 880.42125 287.8
[M]- 880.42235 287.8
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.