CID 52923200

Pc(20:2(11z,14z)/21:0)

Structural Information

Molecular Formula
C49H95NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/p+1/b17-15-,23-21-/t47-/m1/s1
InChIKey
DKRRDVZINVHWQU-DTRJYZOJSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.6795 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.68678 306.9
[M+Na]+ 879.66872 308.0
[M-H]- 855.67222 298.9
[M+NH4]+ 874.71332 315.4
[M+K]+ 895.64266 313.2
[M+H-H2O]+ 839.67676 291.4
[M+HCOO]- 901.67770 310.2
[M+CH3COO]- 915.69335 304.3
[M+Na-2H]- 877.65417 283.6
[M]+ 856.67895 305.8
[M]- 856.68005 305.8
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.