CID 52928647

Pa(12:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C33H57O8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b7-5-,13-11-,16-15-,20-18-/t31-/m1/s1
InChIKey
VNWXBJSNPQXXQF-KBVAGPSZSA-N
Compound name
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3791 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38638 246.5
[M+Na]+ 635.36832 250.5
[M-H]- 611.37182 240.3
[M+NH4]+ 630.41292 251.8
[M+K]+ 651.34226 249.1
[M+H-H2O]+ 595.37636 237.6
[M+HCOO]- 657.37730 252.8
[M+CH3COO]- 671.39295 257.1
[M+Na-2H]- 633.35377 229.4
[M]+ 612.37855 243.9
[M]- 612.37965 243.9
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.