CID 5496260

[(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] pentadecanoate

Structural Information

Molecular Formula
C39H61N5O13
SMILES
CCCCCCCCCCCCCCC(=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/C39H61N5O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-28(47)55-33-30(53-3)31(56-37(33)44-21-20-27(46)43-39(44)52)32(34(40)49)57-38-29(48)25(45)22-26(54-38)36(51)42-24-18-16-17-23(2)41-35(24)50/h20-25,29-33,37-38,45,48H,4-19H2,1-3H3,(H2,40,49)(H,41,50)(H,42,51)(H,43,46,52)/t23-,24-,25-,29-,30+,31-,32+,33+,37+,38+/m0/s1
InChIKey
FGVSXBGUUNIGBS-MPIKUVOFSA-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] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.4266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.43388 266.6
[M+Na]+ 830.41582 260.4
[M-H]- 806.41932 257.8
[M+NH4]+ 825.46042 262.3
[M+K]+ 846.38976 247.2
[M+H-H2O]+ 790.42386 246.6
[M+HCOO]- 852.42480 263.4
[M+CH3COO]- 866.44045 297.1
[M+Na-2H]- 828.40127 279.4
[M]+ 807.42605 273.2
[M]- 807.42715 273.2
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.