CID 513195

Chembl329057

Structural Information

Molecular Formula
C39H56N4O12
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)NC4=CC=CC=C4)O)O)OC
InChI
InChI=1S/C39H56N4O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(46)53-34-31(51-2)32(54-37(34)43-23-22-28(45)42-39(43)50)33(35(40)48)55-38-30(47)26(44)24-27(52-38)36(49)41-25-19-16-15-17-20-25/h15-17,19-20,22-24,26,30-34,37-38,44,47H,3-14,18,21H2,1-2H3,(H2,40,48)(H,41,49)(H,42,45,50)/t26-,30-,31+,32-,33+,34+,37+,38+/m0/s1
InChIKey
UUIMBJNZHVQUHQ-IYMBMXFASA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-(phenylcarbamoyl)-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

2
Patents

772.38947 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.39675 272.2
[M+Na]+ 795.37869 274.4
[M-H]- 771.38219 269.3
[M+NH4]+ 790.42329 273.0
[M+K]+ 811.35263 268.7
[M+H-H2O]+ 755.38673 256.0
[M+HCOO]- 817.38767 273.9
[M+CH3COO]- 831.40332 294.8
[M+Na-2H]- 793.36414 290.6
[M]+ 772.38892 289.5
[M]- 772.39002 289.5
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

patents stripe