CID 5496261

[(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] hexadecanoate

Structural Information

Molecular Formula
C40H63N5O13
SMILES
CCCCCCCCCCCCCCCC(=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/C40H63N5O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29(48)56-34-31(54-3)32(57-38(34)45-22-21-28(47)44-40(45)53)33(35(41)50)58-39-30(49)26(46)23-27(55-39)37(52)43-25-19-17-18-24(2)42-36(25)51/h21-26,30-34,38-39,46,49H,4-20H2,1-3H3,(H2,41,50)(H,42,51)(H,43,52)(H,44,47,53)/t24-,25-,26-,30-,31+,32-,33+,34+,38+,39+/m0/s1
InChIKey
DXRQGYUYEKMZKE-JTTJBGCFSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.44226 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.44954 269.3
[M+Na]+ 844.43148 263.1
[M-H]- 820.43498 260.5
[M+NH4]+ 839.47608 265.0
[M+K]+ 860.40542 249.7
[M+H-H2O]+ 804.43952 249.2
[M+HCOO]- 866.44046 266.0
[M+CH3COO]- 880.45611 299.5
[M+Na-2H]- 842.41693 282.2
[M]+ 821.44171 275.9
[M]- 821.44281 275.9
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.