CID 52923688

Pc(22:6(4z,7z,10z,13z,16z,19z)/17:1(9z))

Structural Information

Molecular Formula
C47H81NO8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24-25,28-29,33,35,45H,6-7,9,11-13,15,17-18,23,26-27,30-32,34,36-44H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,25-24-,29-28-,35-33-/t45-/m1/s1
InChIKey
AQGKVTPGAPJFAR-BBATXPEASA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.57 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.57728 291.1
[M+Na]+ 841.55922 295.6
[M-H]- 817.56272 287.9
[M+NH4]+ 836.60382 301.3
[M+K]+ 857.53316 297.6
[M+H-H2O]+ 801.56726 276.1
[M+HCOO]- 863.56820 299.3
[M+CH3COO]- 877.58385 292.3
[M+Na-2H]- 839.54467 271.0
[M]+ 818.56945 288.7
[M]- 818.57055 288.7
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.