CID 52929379

Pa(22:4(7z,10z,13z,16z)/12:0)

Structural Information

Molecular Formula
C37H65O8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-23-12-10-8-6-4-2/h11,13,15-16,18-19,21-22,35H,3-10,12,14,17,20,23-34H2,1-2H3,(H2,40,41,42)/b13-11-,16-15-,19-18-,22-21-/t35-/m1/s1
InChIKey
PHWZILYDQNXFPM-VDZZAIHWSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.4417 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.44898 259.9
[M+Na]+ 691.43092 263.2
[M-H]- 667.43442 252.2
[M+NH4]+ 686.47552 265.1
[M+K]+ 707.40486 263.5
[M+H-H2O]+ 651.43896 250.7
[M+HCOO]- 713.43990 264.7
[M+CH3COO]- 727.45555 268.2
[M+Na-2H]- 689.41637 241.1
[M]+ 668.44115 257.6
[M]- 668.44225 257.6
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.