CID 171120439

Linolipin h

Structural Information

Molecular Formula
C45H72O11
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C45H72O11/c1-3-5-7-9-10-11-12-13-14-15-16-18-22-25-28-32-41(48)55-38(37-54-45-44(51)43(50)42(49)39(35-46)56-45)36-53-40(47)31-27-24-21-19-17-20-23-26-30-34-52-33-29-8-6-4-2/h5-8,10-11,13-14,23,26,29-30,33-34,38-39,42-46,49-51H,3-4,9,12,15-22,24-25,27-28,31-32,35-37H2,1-2H3/b7-5-,8-6-,11-10-,14-13-,26-23-,33-29-,34-30+/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
MJFURNIWNZAPEH-UPOCCRFSSA-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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.50745 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.51473 281.7
[M+Na]+ 811.49667 285.4
[M-H]- 787.50017 277.0
[M+NH4]+ 806.54127 285.2
[M+K]+ 827.47061 285.8
[M+H-H2O]+ 771.50471 281.6
[M+HCOO]- 833.50565 291.3
[M+CH3COO]- 847.52130 286.5
[M+Na-2H]- 809.48212 262.1
[M]+ 788.50690 279.0
[M]- 788.50800 279.0
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.