CID 56936319

1-dodecanoyl-2-(7z,10z,13z,16z-docosatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C37H64O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,18-19,21-22,35,38H,3-10,12,14,17,20,23-34H2,1-2H3/b13-11-,16-15-,19-18-,22-21-/t35-/m0/s1
InChIKey
FOHKRLPKUKMHMX-BCSABKBQSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.4754 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.48268 251.3
[M+Na]+ 611.46462 258.0
[M-H]- 587.46812 240.0
[M+NH4]+ 606.50922 254.5
[M+K]+ 627.43856 258.2
[M+H-H2O]+ 571.47266 251.5
[M+HCOO]- 633.47360 256.1
[M+CH3COO]- 647.48925 258.9
[M+Na-2H]- 609.45007 236.5
[M]+ 588.47485 250.0
[M]- 588.47595 250.0
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.