CID 171120440

Linolipin i

Structural Information

Molecular Formula
C43H74O11
SMILES
CCCCCCCCCCCCCCCC(=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\O/C=C\C=C/CC
InChI
InChI=1S/C43H74O11/c1-3-5-7-9-10-11-12-13-14-16-20-23-26-30-39(46)53-36(35-52-43-42(49)41(48)40(47)37(33-44)54-43)34-51-38(45)29-25-22-19-17-15-18-21-24-28-32-50-31-27-8-6-4-2/h6,8,21,24,27-28,31-32,36-37,40-44,47-49H,3-5,7,9-20,22-23,25-26,29-30,33-35H2,1-2H3/b8-6-,24-21-,31-27-,32-28+/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
CGUYXLNDCPVYRV-TVMHXWIFSA-N
Compound name
[(2S)-1-[(9Z,11E)-12-[(1Z,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.52313 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.53041 281.6
[M+Na]+ 789.51235 283.8
[M-H]- 765.51585 275.0
[M+NH4]+ 784.55695 284.1
[M+K]+ 805.48629 284.8
[M+H-H2O]+ 749.52039 281.5
[M+HCOO]- 811.52133 289.3
[M+CH3COO]- 825.53698 284.0
[M+Na-2H]- 787.49780 261.1
[M]+ 766.52258 279.2
[M]- 766.52368 279.2
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.