CID 131822133

Pa(22:5(7z,10z,13z,16z,19z)/14:1(9z))

Structural Information

Molecular Formula
C39H65O8P
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C39H65O8P/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/h5,7,10-13,16-17,19-20,22,24,37H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3,(H2,42,43,44)/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m1/s1
InChIKey
GTCKYMUSSHGXRR-MWRYVGLQSA-N
Compound name
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

692.4417 Da
Monoisotopic Mass

10.5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.