CID 52923322

1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(11z-docosenoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C50H91NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23-25,28,30,34,36,48H,6-14,16,18-20,22,26-27,29,31-33,35,37-47H2,1-5H3/p+1/b17-15-,23-21-,25-24-,30-28-,36-34-/t48-/m1/s1
InChIKey
BKUPTQMCVSLAMX-WKBBPDOWSA-O
Compound name
2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.64825 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.65553 303.8
[M+Na]+ 887.63747 306.5
[M-H]- 863.64097 297.9
[M+NH4]+ 882.68207 313.2
[M+K]+ 903.61141 310.8
[M+H-H2O]+ 847.64551 288.4
[M+HCOO]- 909.64645 309.2
[M+CH3COO]- 923.66210 302.9
[M+Na-2H]- 885.62292 281.6
[M]+ 864.64770 302.2
[M]- 864.64880 302.2
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.