CID 52924531

Pe(20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C42H80NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,40H,3-9,11,13-15,17,19-39,43H2,1-2H3,(H,46,47)/b12-10-,18-16-/t40-/m1/s1
InChIKey
LFRIEHLXHBLXAK-WTUORFMBSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.56213 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.56941 283.0
[M+Na]+ 780.55135 286.0
[M-H]- 756.55485 273.8
[M+NH4]+ 775.59595 287.7
[M+K]+ 796.52529 288.0
[M+H-H2O]+ 740.55939 272.7
[M+HCOO]- 802.56033 283.0
[M+CH3COO]- 816.57598 291.1
[M+Na-2H]- 778.53680 261.3
[M]+ 757.56158 279.4
[M]- 757.56268 279.4
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.