CID 52929180

Pa(20:3(8z,11z,14z)/12:0)

Structural Information

Molecular Formula
C35H63O8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,33H,3-10,12,14,17,20-32H2,1-2H3,(H2,38,39,40)/b13-11-,16-15-,19-18-/t33-/m1/s1
InChIKey
GEGJMUBQFGTEDZ-UVXFUXOQSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.4261 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.43338 255.1
[M+Na]+ 665.41532 258.1
[M-H]- 641.41882 247.4
[M+NH4]+ 660.45992 260.0
[M+K]+ 681.38926 258.1
[M+H-H2O]+ 625.42336 246.0
[M+HCOO]- 687.42430 259.8
[M+CH3COO]- 701.43995 264.0
[M+Na-2H]- 663.40077 236.7
[M]+ 642.42555 252.8
[M]- 642.42665 252.8
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.