CID 52925810

Ps(21:0/22:2(13z,16z))

Structural Information

Molecular Formula
C49H92NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)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/C49H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)60-45(43-58-61(55,56)59-44-46(50)49(53)54)42-57-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,45-46H,3-10,12,14-16,18,20-44,50H2,1-2H3,(H,53,54)(H,55,56)/b13-11-,19-17-/t45-,46+/m1/s1
InChIKey
JRPDVGWHDZXYSM-QNWDUFECSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.6459 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.65318 306.0
[M+Na]+ 908.63512 307.3
[M-H]- 884.63862 298.6
[M+NH4]+ 903.67972 313.3
[M+K]+ 924.60906 312.7
[M+H-H2O]+ 868.64316 295.4
[M+HCOO]- 930.64410 297.3
[M+CH3COO]- 944.65975 310.7
[M+Na-2H]- 906.62057 282.1
[M]+ 885.64535 304.4
[M]- 885.64645 304.4
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.