CID 131822078

Pa(22:1(13z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C45H81O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h17-20,26,28,32,34,43H,3-16,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b19-17-,20-18-,28-26-,34-32-/t43-/m1/s1
InChIKey
CCQKUMXYCRUBEY-HWBADJPLSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.5669 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.57418 285.8
[M+Na]+ 803.55612 287.6
[M-H]- 779.55962 275.0
[M+NH4]+ 798.60072 290.8
[M+K]+ 819.53006 291.3
[M+H-H2O]+ 763.56416 275.7
[M+HCOO]- 825.56510 287.4
[M+CH3COO]- 839.58075 289.8
[M+Na-2H]- 801.54157 263.8
[M]+ 780.56635 284.1
[M]- 780.56745 284.1
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.