CID 9543815

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

Structural Information

Molecular Formula
C41H70O5
SMILES
CCCCCCCCCCCCCCCC(=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/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-/t39-/m0/s1
InChIKey
VLJIZFHHJAQUNJ-ACPSSCCYSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

642.52234 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.52962 264.8
[M+Na]+ 665.51156 267.1
[M+NH4]+ 660.55616 265.2
[M+K]+ 681.48550 267.3
[M-H]- 641.51506 252.2
[M+Na-2H]- 663.49701 264.1
[M]+ 642.52179 262.0
[M]- 642.52289 262.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.