CID 9543842

Dg(20:0/20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

Molecular Formula
C43H74O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,41,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,32-30-/t41-/m0/s1
InChIKey
QEOYMVJQPHELJB-YXHLBBQNSA-N
Compound name
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

670.55365 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.56093 269.2
[M+Na]+ 693.54287 275.5
[M-H]- 669.54637 256.4
[M+NH4]+ 688.58747 272.6
[M+K]+ 709.51681 277.6
[M+H-H2O]+ 653.55091 268.8
[M+HCOO]- 715.55185 272.6
[M+CH3COO]- 729.56750 274.2
[M+Na-2H]- 691.52832 252.4
[M]+ 670.55310 267.6
[M]- 670.55420 267.6
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.