CID 52929677

Pa(p-16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C39H67O7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H67O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,38H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t38-/m1/s1
InChIKey
PDBDSXJREWDZKL-JDRUEVEXSA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.46246 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.46974 261.2
[M+Na]+ 701.45168 264.7
[M-H]- 677.45518 251.4
[M+NH4]+ 696.49628 264.3
[M+K]+ 717.42562 265.0
[M+H-H2O]+ 661.45972 251.1
[M+HCOO]- 723.46066 268.5
[M+CH3COO]- 737.47631 270.1
[M+Na-2H]- 699.43713 241.9
[M]+ 678.46191 257.9
[M]- 678.46301 257.9
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.