CID 131819843

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

Structural Information

Molecular Formula
C48H86NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,25,27,31,33,44-45H,3-16,21-24,26,28-30,32,34-43,49H2,1-2H3,(H,52,53)(H,54,55)/b19-17-,20-18-,27-25-,33-31-/t44-,45+/m1/s1
InChIKey
NXLSAZQCXQMKQL-HXSBJQAPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.59894 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.60622 299.0
[M+Na]+ 890.58816 301.7
[M-H]- 866.59166 293.7
[M+NH4]+ 885.63276 306.9
[M+K]+ 906.56210 305.7
[M+H-H2O]+ 850.59620 288.6
[M+HCOO]- 912.59714 292.3
[M+CH3COO]- 926.61279 306.1
[M+Na-2H]- 888.57361 276.5
[M]+ 867.59839 296.8
[M]- 867.59949 296.8
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.