CID 52923136

Pc(20:1(11z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H85NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H84NO8P/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/h9,11,15,17,20-23,27,29,33,35,46H,6-8,10,12-14,16,18-19,24-26,28,30-32,34,36-45H2,1-5H3/p+1/b11-9-,17-15-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1
InChIKey
PQDQSVDTILKDMN-DBQSUDOFSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

834.60126 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.60854 295.9
[M+Na]+ 857.59048 299.6
[M-H]- 833.59398 291.5
[M+NH4]+ 852.63508 305.7
[M+K]+ 873.56442 302.5
[M+H-H2O]+ 817.59852 280.7
[M+HCOO]- 879.59946 302.9
[M+CH3COO]- 893.61511 296.3
[M+Na-2H]- 855.57593 275.0
[M]+ 834.60071 293.8
[M]- 834.60181 293.8
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.