CID 171120438

Linolipin g

Structural Information

Molecular Formula
C43H70O11
SMILES
CCCCC/C=C\C/C=C\CCCCCC(=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/C43H70O11/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/h6,8,10-11,13-14,21,24,27-28,31-32,36-37,40-44,47-49H,3-5,7,9,12,15-20,22-23,25-26,29-30,33-35H2,1-2H3/b8-6-,11-10-,14-13-,24-21-,31-27-,32-28+/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
XRWQGIUCQIAGKO-HCZAOCMFSA-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] (7Z,10Z)-hexadeca-7,10-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.4918 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.49908 277.3
[M+Na]+ 785.48102 280.8
[M-H]- 761.48452 272.5
[M+NH4]+ 780.52562 280.5
[M+K]+ 801.45496 280.8
[M+H-H2O]+ 745.48906 277.3
[M+HCOO]- 807.49000 286.8
[M+CH3COO]- 821.50565 282.1
[M+Na-2H]- 783.46647 258.0
[M]+ 762.49125 274.6
[M]- 762.49235 274.6
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.