CID 53478264

[(2s)-1-hydroxy-3-[(5z,8z,11z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoate

Structural Information

Molecular Formula
C45H70O5
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m0/s1
InChIKey
KXRHRVVSQZLFHG-IPXMJLNGSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

690.52234 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.52962 269.7
[M+Na]+ 713.51156 273.4
[M+NH4]+ 708.55616 270.0
[M+K]+ 729.48550 274.0
[M-H]- 689.51506 258.9
[M+Na-2H]- 711.49701 269.4
[M]+ 690.52179 267.7
[M]- 690.52289 267.7
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.