CID 513183

[(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] octyl carbonate

Structural Information

Molecular Formula
C33H49N5O14
SMILES
CCCCCCCCOC(=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/C33H49N5O14/c1-4-5-6-7-8-9-15-48-33(46)52-26-23(47-3)24(50-30(26)38-14-13-21(40)37-32(38)45)25(27(34)42)51-31-22(41)19(39)16-20(49-31)29(44)36-18-12-10-11-17(2)35-28(18)43/h13-14,16-19,22-26,30-31,39,41H,4-12,15H2,1-3H3,(H2,34,42)(H,35,43)(H,36,44)(H,37,40,45)/t17-,18-,19-,22-,23+,24-,25+,26+,30+,31+/m0/s1
InChIKey
YFRVYZYZXUOXJL-JJZAUXFRSA-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] octyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.3276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.33488 252.2
[M+Na]+ 762.31682 245.5
[M-H]- 738.32032 243.3
[M+NH4]+ 757.36142 247.7
[M+K]+ 778.29076 233.1
[M+H-H2O]+ 722.32486 232.7
[M+HCOO]- 784.32580 249.2
[M+CH3COO]- 798.34145 252.7
[M+Na-2H]- 760.30227 264.2
[M]+ 739.32705 257.5
[M]- 739.32815 257.5
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.