CID 52925123

Pe(p-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C47H90NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42,46H,3-10,12,14-16,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b13-11-,19-17-,42-39-/t46-/m1/s1
InChIKey
PJOSVTCVRHOYTB-BCTINRSXSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.6455 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.65278 295.9
[M+Na]+ 834.63472 298.0
[M-H]- 810.63822 282.6
[M+NH4]+ 829.67932 298.1
[M+K]+ 850.60866 301.7
[M+H-H2O]+ 794.64276 284.4
[M+HCOO]- 856.64370 296.4
[M+CH3COO]- 870.65935 302.1
[M+Na-2H]- 832.62017 272.0
[M]+ 811.64495 291.8
[M]- 811.64605 291.8
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.