CID 53478167

Dg(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z)/0:0)

Structural Information

Molecular Formula
C39H60O5
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40H,3-4,9-10,15-16,21-22,27-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1
InChIKey
ZXBDMMYPYQQALX-BJXCJIDGSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

608.4441 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.45138 250.7
[M+Na]+ 631.43332 259.6
[M-H]- 607.43682 242.0
[M+NH4]+ 626.47792 255.3
[M+K]+ 647.40726 258.6
[M+H-H2O]+ 591.44136 250.9
[M+HCOO]- 653.44230 258.2
[M+CH3COO]- 667.45795 259.5
[M+Na-2H]- 629.41877 237.1
[M]+ 608.44355 248.6
[M]- 608.44465 248.6
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.