CID 16078241

(2s)-2-[17-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyoctadecanoylamino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C39H65NO14
SMILES
CC(CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C39H65NO14/c1-25(51-39-36(34(47)32(45)29(24-42)53-39)54-38-35(48)33(46)31(44)28(23-41)52-38)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-30(43)40-27(37(49)50)22-26-19-15-13-16-20-26/h13,15-16,19-20,25,27-29,31-36,38-39,41-42,44-48H,2-12,14,17-18,21-24H2,1H3,(H,40,43)(H,49,50)/t25?,27-,28+,29+,31+,32+,33-,34-,35+,36+,38-,39+/m0/s1
InChIKey
PCOAOIXVRNICJU-GMWADWKKSA-N
Compound name
(2S)-2-[17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecanoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.4405 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.44778 271.7
[M+Na]+ 794.42972 272.1
[M-H]- 770.43322 268.2
[M+NH4]+ 789.47432 271.8
[M+K]+ 810.40366 267.3
[M+H-H2O]+ 754.43776 258.1
[M+HCOO]- 816.43870 272.9
[M+CH3COO]- 830.45435 287.8
[M+Na-2H]- 792.41517 298.4
[M]+ 771.43995 281.7
[M]- 771.44105 281.7
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.