CID 131819960

Ps(22:5(4z,7z,10z,13z,16z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C48H78NO10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H78NO10P/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/h11,13,17-20,22,24,26-29,32-35,44-45H,3-10,12,14-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t44-,45+/m1/s1
InChIKey
HGXNVSDVOZCBBI-ILTCCTLOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(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

859.5363 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.54358 292.0
[M+Na]+ 882.52552 297.2
[M-H]- 858.52902 290.1
[M+NH4]+ 877.57012 301.3
[M+K]+ 898.49946 299.3
[M+H-H2O]+ 842.53356 281.9
[M+HCOO]- 904.53450 288.8
[M+CH3COO]- 918.55015 301.7
[M+Na-2H]- 880.51097 271.5
[M]+ 859.53575 289.1
[M]- 859.53685 289.1
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.