CID 513181

[(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] heptadecanoate

Structural Information

Molecular Formula
C41H65N5O13
SMILES
CCCCCCCCCCCCCCCCC(=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/C41H65N5O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(49)57-35-32(55-3)33(58-39(35)46-23-22-29(48)45-41(46)54)34(36(42)51)59-40-31(50)27(47)24-28(56-40)38(53)44-26-20-18-19-25(2)43-37(26)52/h22-27,31-35,39-40,47,50H,4-21H2,1-3H3,(H2,42,51)(H,43,52)(H,44,53)(H,45,48,54)/t25-,26-,27-,31-,32+,33-,34+,35+,39+,40+/m0/s1
InChIKey
TUMUUHDMIBNGAU-PEMXHOLYSA-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] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.4579 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.46518 272.0
[M+Na]+ 858.44712 265.8
[M-H]- 834.45062 263.2
[M+NH4]+ 853.49172 267.6
[M+K]+ 874.42106 252.2
[M+H-H2O]+ 818.45516 251.8
[M+HCOO]- 880.45610 268.6
[M+CH3COO]- 894.47175 301.9
[M+Na-2H]- 856.43257 284.9
[M]+ 835.45735 278.5
[M]- 835.45845 278.5
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.