CID 162789311

(2s,4s,5r)-5-acetamido-2-[(2s,3r,4s,5s,6r)-2-[(2r,3s,4r,5r,6r)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2s,3r)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C55H100N2O21
SMILES
CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C55H100N2O21/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-37(62)36(57-42(65)29-27-25-23-21-18-15-13-11-9-7-5-2)34-73-52-47(69)46(68)49(41(33-60)75-52)76-53-48(70)51(45(67)40(32-59)74-53)78-55(54(71)72)30-38(63)43(56-35(3)61)50(77-55)44(66)39(64)31-58/h26,28,36-41,43-53,58-60,62-64,66-70H,4-25,27,29-34H2,1-3H3,(H,56,61)(H,57,65)(H,71,72)/t36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47+,48+,49+,50?,51-,52+,53-,55-/m0/s1
InChIKey
SAQKJEIUERPJFX-GQHXLKGDSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1124.6819 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6892 330.6
[M+Na]+ 1147.6711 331.7
[M+NH4]+ 1142.7157 332.6
[M+K]+ 1163.6451 330.2
[M-H]- 1123.6746 326.8
[M+Na-2H]- 1145.6566 352.9
[M]+ 1124.6814 331.8
[M]- 1124.6824 331.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.