CID 131819780

Ps(18:3(6z,9z,12z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C44H74NO10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,40-41H,3-11,13,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t40-,41+/m1/s1
InChIKey
NQMUBAQKKNBCJV-HTLOJVPRSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.505 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.51228 282.5
[M+Na]+ 830.49422 287.4
[M+NH4]+ 825.53882 289.1
[M+K]+ 846.46816 288.8
[M-H]- 806.49772 279.4
[M+Na-2H]- 828.47967 283.9
[M]+ 807.50445 283.6
[M]- 807.50555 283.6
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.