CID 11051354

(2s,4s,5r,6r)-5-acetamido-2-[(2r,3r,4s,5s,6r)-2-[(e,2s,3r)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-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
C51H94N2O16
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/b30-28+/t37-,38+,39-,40+,41+,43+,44+,45-,46+,47+,48-,49+,51-/m0/s1
InChIKey
PKLSFJOTJYLMTM-LXKOWMRQSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-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
1
Annotation Hits

0
References

0
Patents

990.66034 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.66762 303.1
[M+Na]+ 1013.6496 300.5
[M-H]- 989.65306 301.5
[M+NH4]+ 1008.6942 302.6
[M+K]+ 1029.6235 294.9
[M+H-H2O]+ 973.65760 288.6
[M+HCOO]- 1035.6585 302.9
[M+CH3COO]- 1049.6742 327.0
[M+Na-2H]- 1011.6350 335.0
[M]+ 990.65979 312.6
[M]- 990.66089 312.6
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.