CID 131819911

Ps(22:1(13z)/18:0)

Structural Information

Molecular Formula
C46H88NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17,19,42-43H,3-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-/t42-,43+/m1/s1
InChIKey
QYYLVXQMKOEWIE-MXAADINQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.61456 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.62184 299.4
[M+Na]+ 868.60378 301.8
[M+NH4]+ 863.64838 306.0
[M+K]+ 884.57772 304.2
[M-H]- 844.60728 291.8
[M+Na-2H]- 866.58923 298.0
[M]+ 845.61401 299.0
[M]- 845.61511 299.0
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.