CID 131821989

Pa(20:3(5z,8z,11z)/16:1(9z))

Structural Information

Molecular Formula
C39H69O8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,25,27,37H,3-13,15,19,21,23-24,26,28-36H2,1-2H3,(H2,42,43,44)/b16-14-,18-17-,22-20-,27-25-/t37-/m1/s1
InChIKey
QBHKQKMYDBNBKL-GKBHHAHXSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.473 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.48028 267.7
[M+Na]+ 719.46222 269.8
[M+NH4]+ 714.50682 271.5
[M+K]+ 735.43616 270.2
[M-H]- 695.46572 258.1
[M+Na-2H]- 717.44767 267.8
[M]+ 696.47245 266.1
[M]- 696.47355 266.1
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.