CID 52929511

Pa(14:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C39H65O8P
SMILES
CCCCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,37H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m1/s1
InChIKey
HRZDVIIWLMGGJI-CEKAUKHESA-N
Compound name
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (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

692.4417 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.44898 263.0
[M+Na]+ 715.43092 267.1
[M-H]- 691.43442 256.2
[M+NH4]+ 710.47552 268.8
[M+K]+ 731.40486 267.3
[M+H-H2O]+ 675.43896 253.6
[M+HCOO]- 737.43990 268.6
[M+CH3COO]- 751.45555 271.1
[M+Na-2H]- 713.41637 244.4
[M]+ 692.44115 260.4
[M]- 692.44225 260.4
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.