CID 9543900

Dg(20:5/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C44H76O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,42,45H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,32-30-/t42-/m0/s1
InChIKey
VXLRAINMHMVKHD-APUSQWERSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.5693 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.57658 272.4
[M+Na]+ 707.55852 278.6
[M-H]- 683.56202 259.3
[M+NH4]+ 702.60312 275.8
[M+K]+ 723.53246 281.1
[M+H-H2O]+ 667.56656 271.9
[M+HCOO]- 729.56750 275.4
[M+CH3COO]- 743.58315 276.9
[M+Na-2H]- 705.54397 255.2
[M]+ 684.56875 270.8
[M]- 684.56985 270.8
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.