CID 52923374

Pc(40:9)

Structural Information

Molecular Formula
C48H79NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/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/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,46H,6-7,9,11-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1
InChIKey
JYWXVFXGOBTFQZ-RHOQSXGDSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

828.5543 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.561576 290.9
[M+Na]+ 851.543518 296.5
[M-H]- 827.547024 289.1
[M+NH4]+ 846.588123 301.7
[M+K]+ 867.517458 298.0
[M+H-H2O]+ 811.551560 275.9
[M+HCOO]- 873.552501 300.3
[M+CH3COO]- 887.568151 292.2
[M+Na-2H]- 849.528966 271.4
[M]+ 828.55375142 288.3
[M]- 828.55484858 288.3
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.