CID 169502020

Hydroxyatazanavir-glucuronide

Structural Information

Molecular Formula
C44H60N6O14
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NC=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C44H60N6O14/c1-43(2,3)35(47-41(59)61-7)37(55)46-29(20-24-12-10-9-11-13-24)30(51)23-50(49-38(56)36(44(4,5)6)48-42(60)62-8)22-25-14-16-26(17-15-25)28-21-27(18-19-45-28)63-40-33(54)31(52)32(53)34(64-40)39(57)58/h9-19,21,29-36,40,51-54H,20,22-23H2,1-8H3,(H,46,55)(H,47,59)(H,48,60)(H,49,56)(H,57,58)/t29-,30-,31-,32-,33+,34-,35+,36+,40+/m0/s1
InChIKey
OEAAGYWVBBRYAD-WLDXVXABSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-[4-[[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]phenyl]-4-pyridinyl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

896.41675 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.424026 287.8
[M+Na]+ 919.405968 288.9
[M-H]- 895.409474 291.6
[M+NH4]+ 914.450573 290.3
[M+K]+ 935.379908 280.1
[M+H-H2O]+ 879.414010 266.3
[M+HCOO]- 941.414951 290.7
[M+CH3COO]- 955.430601 293.1
[M+Na-2H]- 917.391416 321.2
[M]+ 896.41620142 319.8
[M]- 896.41729858 319.8
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.