CID 513175

[(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] octanoate

Structural Information

Molecular Formula
C32H47N5O13
SMILES
CCCCCCCC(=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/C32H47N5O13/c1-4-5-6-7-8-12-21(40)48-26-23(46-3)24(49-30(26)37-14-13-20(39)36-32(37)45)25(27(33)42)50-31-22(41)18(38)15-19(47-31)29(44)35-17-11-9-10-16(2)34-28(17)43/h13-18,22-26,30-31,38,41H,4-12H2,1-3H3,(H2,33,42)(H,34,43)(H,35,44)(H,36,39,45)/t16-,17-,18-,22-,23+,24-,25+,26+,30+,31+/m0/s1
InChIKey
IVOFKISIJPOICN-LVSHNMGOSA-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] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.317 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.32428 247.9
[M+Na]+ 732.30622 241.5
[M-H]- 708.30972 238.9
[M+NH4]+ 727.35082 243.6
[M+K]+ 748.28016 229.2
[M+H-H2O]+ 692.31426 228.3
[M+HCOO]- 754.31520 245.1
[M+CH3COO]- 768.33085 248.7
[M+Na-2H]- 730.29167 260.0
[M]+ 709.31645 254.1
[M]- 709.31755 254.1
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.