CID 52929412

Pa(22:6(4z,7z,10z,13z,16z,19z)/14:1(9z))

Structural Information

Molecular Formula
C39H63O8P
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C39H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,27,29,37H,3-4,6,8-9,14-15,18,21,23,25-26,28,30-36H2,1-2H3,(H2,42,43,44)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m1/s1
InChIKey
RJONHCGGNQWDMU-BNLRYIPXSA-N
Compound name
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

690.4261 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.43338 261.4
[M+Na]+ 713.41532 266.1
[M-H]- 689.41882 255.4
[M+NH4]+ 708.45992 267.6
[M+K]+ 729.38926 265.9
[M+H-H2O]+ 673.42336 252.1
[M+HCOO]- 735.42430 267.9
[M+CH3COO]- 749.43995 269.9
[M+Na-2H]- 711.40077 243.3
[M]+ 690.42555 258.5
[M]- 690.42665 258.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.