CID 131821880

Pa(15:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C40H69O8P
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,29,31,38H,3-10,12,14-16,19,22,24,26-28,30,32-37H2,1-2H3,(H2,43,44,45)/b13-11-,18-17-,21-20-,25-23-,31-29-/t38-/m1/s1
InChIKey
WKRGAKBAEKJKEO-RQMNVJEFSA-N
Compound name
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (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

708.473 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.48028 268.0
[M+Na]+ 731.46222 271.3
[M-H]- 707.46572 259.9
[M+NH4]+ 726.50682 273.4
[M+K]+ 747.43616 272.4
[M+H-H2O]+ 691.47026 258.4
[M+HCOO]- 753.47120 272.4
[M+CH3COO]- 767.48685 275.1
[M+Na-2H]- 729.44767 248.5
[M]+ 708.47245 265.6
[M]- 708.47355 265.6
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.