CID 52925860

Ps(22:1(11z)/21:0)

Structural Information

Molecular Formula
C49H94NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C49H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,45-46H,3-20,22,24-44,50H2,1-2H3,(H,53,54)(H,55,56)/b23-21-/t45-,46+/m1/s1
InChIKey
UPGBNLBIHSBVRU-YDSXGUOBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.66156 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.66884 308.2
[M+Na]+ 910.65078 308.9
[M-H]- 886.65428 300.0
[M+NH4]+ 905.69538 315.1
[M+K]+ 926.62472 314.7
[M+H-H2O]+ 870.65882 297.5
[M+HCOO]- 932.65976 298.6
[M+CH3COO]- 946.67541 311.7
[M+Na-2H]- 908.63623 283.8
[M]+ 887.66101 306.8
[M]- 887.66211 306.8
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.