CID 513178

[(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] tetradecanoate

Structural Information

Molecular Formula
C38H59N5O13
SMILES
CCCCCCCCCCCCCC(=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/C38H59N5O13/c1-4-5-6-7-8-9-10-11-12-13-14-18-27(46)54-32-29(52-3)30(55-36(32)43-20-19-26(45)42-38(43)51)31(33(39)48)56-37-28(47)24(44)21-25(53-37)35(50)41-23-17-15-16-22(2)40-34(23)49/h19-24,28-32,36-37,44,47H,4-18H2,1-3H3,(H2,39,48)(H,40,49)(H,41,50)(H,42,45,51)/t22-,23-,24-,28-,29+,30-,31+,32+,36+,37+/m0/s1
InChIKey
VRWMWOCVTFGXIW-ZUXWLVMTSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.41095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.41823 264.0
[M+Na]+ 816.40017 257.7
[M-H]- 792.40367 255.1
[M+NH4]+ 811.44477 259.6
[M+K]+ 832.37411 244.6
[M+H-H2O]+ 776.40821 244.0
[M+HCOO]- 838.40915 260.8
[M+CH3COO]- 852.42480 294.7
[M+Na-2H]- 814.38562 276.7
[M]+ 793.41040 270.5
[M]- 793.41150 270.5
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.