CID 5313637

Pc(20:4(5z,8z,11z,14z)/32:0)

Structural Information

Molecular Formula
C60H113NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C60H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-60(63)69-58(57-68-70(64,65)67-55-54-61(3,4)5)56-66-59(62)52-50-48-46-44-42-40-38-36-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,38,40,44,46,58H,6-14,16,18-20,22,24-37,39,41-43,45,47-57H2,1-5H3/p+1/b17-15-,23-21-,40-38-,46-44-/t58-/m1/s1
InChIKey
PBQWGXZOHSXMOH-ROEYWWOSSA-O
Compound name
2-[[(2R)-2-dotriacontanoyloxy-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

1
Patents

1006.8204 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.8277 334.7
[M+Na]+ 1029.8096 335.0
[M-H]- 1005.8131 324.2
[M+NH4]+ 1024.8542 343.7
[M+K]+ 1045.7836 343.9
[M+H-H2O]+ 989.81766 318.4
[M+HCOO]- 1051.8186 335.6
[M+CH3COO]- 1065.8343 328.9
[M+Na-2H]- 1027.7951 308.5
[M]+ 1006.8199 334.8
[M]- 1006.8209 334.8
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.