CID 5496262

[(2r,3r,4r,5s)-5-[(1r)-2-amino-1-[[(2s,3s,4s)-3,4-dihydroxy-6-[[(3s,7s)-7-methyl-2-oxo-azepan-3-yl]carbamoyl]-3,4-dihydro-2h-pyran-2-yl]oxy]-2-oxo-ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] hexadecyl carbonate

Structural Information

Molecular Formula
C41H65N5O14
SMILES
CCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@@H](NC4=O)C)O)O)OC
InChI
InChI=1S/C41H65N5O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-56-41(54)60-34-31(55-3)32(58-38(34)46-22-21-29(48)45-40(46)53)33(35(42)50)59-39-30(49)27(47)24-28(57-39)37(52)44-26-20-18-19-25(2)43-36(26)51/h21-22,24-27,30-34,38-39,47,49H,4-20,23H2,1-3H3,(H2,42,50)(H,43,51)(H,44,52)(H,45,48,53)/t25-,26-,27-,30-,31+,32-,33+,34+,38+,39+/m0/s1
InChIKey
CKLQQJOPZYKGDM-NFMNNIRTSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] hexadecyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.4528 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.46008 273.6
[M+Na]+ 874.44202 267.1
[M-H]- 850.44552 264.8
[M+NH4]+ 869.48662 269.1
[M+K]+ 890.41596 253.6
[M+H-H2O]+ 834.45006 253.5
[M+HCOO]- 896.45100 270.1
[M+CH3COO]- 910.46665 273.1
[M+Na-2H]- 872.42747 286.3
[M]+ 851.45225 279.2
[M]- 851.45335 279.2
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.