CID 131819824

Ps(20:3(5z,8z,11z)/15:0)

Structural Information

Molecular Formula
C41H74NO10P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,37-38H,3-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-17-,21-20-,26-24-/t37-,38+/m1/s1
InChIKey
WFJCZPWAMFWVKZ-HFNDPKOBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.505 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.51228 278.9
[M+Na]+ 794.49422 282.7
[M+NH4]+ 789.53882 285.7
[M+K]+ 810.46816 284.0
[M-H]- 770.49772 274.5
[M+Na-2H]- 792.47967 280.0
[M]+ 771.50445 279.4
[M]- 771.50555 279.4
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.