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]pyridin-4-yl]oxyoxane-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]+ 897.42403 287.8
[M+Na]+ 919.40597 288.9
[M-H]- 895.40947 291.6
[M+NH4]+ 914.45057 290.3
[M+K]+ 935.37991 280.1
[M+H-H2O]+ 879.41401 266.3
[M+HCOO]- 941.41495 290.7
[M+CH3COO]- 955.43060 293.1
[M+Na-2H]- 917.39142 321.2
[M]+ 896.41620 319.8
[M]- 896.41730 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.