CID 52926266

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

Structural Information

Molecular Formula
C48H90NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,45-46H,3-10,12,14-16,18,20-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,41-39-/t45-,46+/m1/s1
InChIKey
LLQQZSNCFXYOAP-XUDGWLFUSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.6353 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.64258 299.5
[M+Na]+ 878.62452 300.9
[M-H]- 854.62802 290.4
[M+NH4]+ 873.66912 304.4
[M+K]+ 894.59846 305.5
[M+H-H2O]+ 838.63256 288.2
[M+HCOO]- 900.63350 293.7
[M+CH3COO]- 914.64915 306.2
[M+Na-2H]- 876.60997 275.7
[M]+ 855.63475 296.4
[M]- 855.63585 296.4
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.