CID 131801880

Dg(16:1n7/0:0/22:5n6)

Structural Information

Molecular Formula
C41H68O5
SMILES
CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23-26,30,32,39,42H,3-10,12,14-16,19,22,27-29,31,33-38H2,1-2H3/b13-11-,18-17-,21-20-,25-23-,26-24-,32-30-/t39-/m1/s1
InChIKey
IJCGKDSTZCNLEF-CCKOTOJKSA-N
Compound name
[(2R)-3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

640.50665 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.51393 260.7
[M+Na]+ 663.49587 268.0
[M-H]- 639.49937 249.6
[M+NH4]+ 658.54047 264.5
[M+K]+ 679.46981 268.9
[M+H-H2O]+ 623.50391 260.6
[M+HCOO]- 685.50485 265.8
[M+CH3COO]- 699.52050 267.5
[M+Na-2H]- 661.48132 245.3
[M]+ 640.50610 259.0
[M]- 640.50720 259.0
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.