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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.