CID 53477997

Dg(14:1(9z)/22:5(7z,10z,13z,16z,19z)/0:0)

Structural Information

Molecular Formula
C39H64O5
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1
InChIKey
QSZQNXRKRGRBGH-ABHQEDCTSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

612.4754 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.48268 254.1
[M+Na]+ 635.46462 261.8
[M-H]- 611.46812 243.8
[M+NH4]+ 630.50922 258.0
[M+K]+ 651.43856 261.8
[M+H-H2O]+ 595.47266 254.3
[M+HCOO]- 657.47360 260.0
[M+CH3COO]- 671.48925 262.0
[M+Na-2H]- 633.45007 239.5
[M]+ 612.47485 252.4
[M]- 612.47595 252.4
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.