CID 52924732

Pe(22:0/20:2(11z,14z))

Structural Information

Molecular Formula
C47H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,45H,3-11,13,15-17,19,21-44,48H2,1-2H3,(H,51,52)/b14-12-,20-18-/t45-/m1/s1
InChIKey
PCVJQWGBSIAATD-FSZLMONYSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

827.6404 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.64768 298.6
[M+Na]+ 850.62962 300.8
[M-H]- 826.63312 287.5
[M+NH4]+ 845.67422 303.3
[M+K]+ 866.60356 304.8
[M+H-H2O]+ 810.63766 287.9
[M+HCOO]- 872.63860 296.7
[M+CH3COO]- 886.65425 304.2
[M+Na-2H]- 848.61507 275.1
[M]+ 827.63985 295.6
[M]- 827.64095 295.6
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.