CID 131822212

Pa(24:1(15z)/22:2(13z,16z))

Structural Information

Molecular Formula
C49H91O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,47H,3-11,13,15-16,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,19-17-,20-18-/t47-/m1/s1
InChIKey
WUQVSBNQMZOLRN-DIBSRUJTSA-N
Compound name
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

838.64514 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.65242 300.2
[M+Na]+ 861.63436 300.7
[M-H]- 837.63786 287.0
[M+NH4]+ 856.67896 304.8
[M+K]+ 877.60830 306.5
[M+H-H2O]+ 821.64240 289.6
[M+HCOO]- 883.64334 299.4
[M+CH3COO]- 897.65899 301.3
[M+Na-2H]- 859.61981 276.2
[M]+ 838.64459 299.1
[M]- 838.64569 299.1
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.