CID 52929211

Pa(20:4(5z,8z,11z,14z)/12:0)

Structural Information

Molecular Formula
C35H61O8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C35H61O8P/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/h11,13,15-16,18-19,22-23,33H,3-10,12,14,17,20-21,24-32H2,1-2H3,(H2,38,39,40)/b13-11-,16-15-,19-18-,23-22-/t33-/m1/s1
InChIKey
IAAACLJFKBOMJQ-FFYAXNJMSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.4104 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.41768 253.2
[M+Na]+ 663.39962 256.9
[M-H]- 639.40312 246.3
[M+NH4]+ 658.44422 258.5
[M+K]+ 679.37356 256.4
[M+H-H2O]+ 623.40766 244.2
[M+HCOO]- 685.40860 258.8
[M+CH3COO]- 699.42425 262.7
[M+Na-2H]- 661.38507 235.3
[M]+ 640.40985 250.8
[M]- 640.41095 250.8
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.