CID 101107535

[(2s)-2-[(z)-hexadec-4-enoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C43H76O10
SMILES
CCCCCCCCCCC/C=C\CCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,26,28,36-37,40-44,47-49H,3-10,12,14-16,19-25,27,29-35H2,1-2H3/b13-11-,18-17-,28-26-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
TZQMKILGXRERAW-PUEDQPHUSA-N
Compound name
[(2S)-2-[(Z)-hexadec-4-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.5438 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.55108 280.3
[M+Na]+ 775.53302 282.5
[M-H]- 751.53652 272.3
[M+NH4]+ 770.57762 281.8
[M+K]+ 791.50696 284.0
[M+H-H2O]+ 735.54106 280.0
[M+HCOO]- 797.54200 287.2
[M+CH3COO]- 811.55765 283.1
[M+Na-2H]- 773.51847 259.8
[M]+ 752.54325 277.6
[M]- 752.54435 277.6
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.