CID 131801993

Dg(18:2n6/0:0/20:5n3)

Structural Information

Molecular Formula
C42H68O5
SMILES
CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C42H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25,29,31,40,43H,3-4,6,8-10,12,15,18,21,24,26-28,30,32-39H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-20-,25-23-,31-29-/t40-/m1/s1
InChIKey
MZLFNAOAXRHIHL-GPDNOACASA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.50665 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.51393 262.2
[M+Na]+ 675.49587 270.0
[M-H]- 651.49937 251.5
[M+NH4]+ 670.54047 266.3
[M+K]+ 691.46981 270.7
[M+H-H2O]+ 635.50391 262.1
[M+HCOO]- 697.50485 267.7
[M+CH3COO]- 711.52050 269.1
[M+Na-2H]- 673.48132 246.9
[M]+ 652.50610 260.3
[M]- 652.50720 260.3
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.