CID 171120436

Linolipin e

Structural Information

Molecular Formula
C43H66O12
SMILES
CC/C=C\C=C/O/C=C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\C=C\O/C=C\C=C/CC
InChI
InChI=1S/C43H66O12/c1-3-5-7-23-29-50-31-25-19-15-11-9-10-13-17-21-27-38(45)52-34-36(35-53-43-42(49)41(48)40(47)37(33-44)55-43)54-39(46)28-22-18-14-12-16-20-26-32-51-30-24-8-6-4-2/h5-8,15-16,19-20,23-26,29-32,36-37,40-44,47-49H,3-4,9-14,17-18,21-22,27-28,33-35H2,1-2H3/b7-5-,8-6-,19-15-,20-16-,29-23-,30-24-,31-25+,32-26+/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
XIXFOODLGVIYRU-BKHWLYAPSA-N
Compound name
[(2S)-2-[(7Z,9E)-10-[(1Z,3Z)-hexa-1,3-dienoxy]deca-7,9-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,11E)-12-[(1Z,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.45544 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.46272 277.4
[M+Na]+ 797.44466 281.5
[M-H]- 773.44816 274.8
[M+NH4]+ 792.48926 281.9
[M+K]+ 813.41860 280.4
[M+H-H2O]+ 757.45270 277.6
[M+HCOO]- 819.45364 288.4
[M+CH3COO]- 833.46929 282.2
[M+Na-2H]- 795.43011 258.5
[M]+ 774.45489 274.8
[M]- 774.45599 274.8
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.