CID 56936312

1-dodecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C35H60O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C35H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,33,36H,3-10,12,14,17,20-21,23,25-32H2,1-2H3/b13-11-,16-15-,19-18-,24-22-/t33-/m0/s1
InChIKey
DWUDFDDHOLUNTE-XYLBKDMLSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.4441 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.45138 244.5
[M+Na]+ 583.43332 251.6
[M-H]- 559.43682 233.9
[M+NH4]+ 578.47792 247.7
[M+K]+ 599.40726 250.9
[M+H-H2O]+ 543.44136 244.9
[M+HCOO]- 605.44230 250.1
[M+CH3COO]- 619.45795 253.2
[M+Na-2H]- 581.41877 230.5
[M]+ 560.44355 243.2
[M]- 560.44465 243.2
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.