CID 513177

[(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] dodecanoate

Structural Information

Molecular Formula
C36H55N5O13
SMILES
CCCCCCCCCCCC(=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/C36H55N5O13/c1-4-5-6-7-8-9-10-11-12-16-25(44)52-30-27(50-3)28(53-34(30)41-18-17-24(43)40-36(41)49)29(31(37)46)54-35-26(45)22(42)19-23(51-35)33(48)39-21-15-13-14-20(2)38-32(21)47/h17-22,26-30,34-35,42,45H,4-16H2,1-3H3,(H2,37,46)(H,38,47)(H,39,48)(H,40,43,49)/t20-,21-,22-,26-,27+,28-,29+,30+,34+,35+/m0/s1
InChIKey
HUGRTNHITJQNAB-FBNKPQRPSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.37964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.38692 258.6
[M+Na]+ 788.36886 252.3
[M-H]- 764.37236 249.8
[M+NH4]+ 783.41346 254.3
[M+K]+ 804.34280 239.5
[M+H-H2O]+ 748.37690 238.8
[M+HCOO]- 810.37784 255.6
[M+CH3COO]- 824.39349 289.9
[M+Na-2H]- 786.35431 271.1
[M]+ 765.37909 265.0
[M]- 765.38019 265.0
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.