CID 52925846

Ps(22:1(11z)/18:0)

Structural Information

Molecular Formula
C46H88NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)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/h20-21,42-43H,3-19,22-41,47H2,1-2H3,(H,50,51)(H,52,53)/b21-20-/t42-,43+/m1/s1
InChIKey
JBVLMBRPYYJJMT-WYAZBJGBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-11-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 299.1
[M+Na]+ 868.60378 300.3
[M-H]- 844.60728 292.0
[M+NH4]+ 863.64838 306.1
[M+K]+ 884.57772 304.9
[M+H-H2O]+ 828.61182 288.7
[M+HCOO]- 890.61276 290.6
[M+CH3COO]- 904.62841 304.2
[M+Na-2H]- 866.58923 275.8
[M]+ 845.61401 297.2
[M]- 845.61511 297.2
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.