CID 52925890

Ps(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H80NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,26,28,32,34,44-45H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t44-,45+/m1/s1
InChIKey
MZJNUBJITJCUAE-UQFMLRITSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

861.552 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.55928 293.6
[M+Na]+ 884.54122 298.2
[M-H]- 860.54472 290.8
[M+NH4]+ 879.58582 302.6
[M+K]+ 900.51516 300.8
[M+H-H2O]+ 844.54926 283.4
[M+HCOO]- 906.55020 289.5
[M+CH3COO]- 920.56585 302.8
[M+Na-2H]- 882.52667 272.6
[M]+ 861.55145 290.9
[M]- 861.55255 290.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.