CID 52925495

Ps(18:3(6z,9z,12z)/20:0)

Structural Information

Molecular Formula
C44H80NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C44H80NO10P/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/h12,14,18,21,25,27,40-41H,3-11,13,15-17,19-20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12-,21-18-,27-25-/t40-,41+/m1/s1
InChIKey
UWAHBZFLKDLJMW-ZPEODDJRSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

813.552 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.55928 288.8
[M+Na]+ 836.54122 292.3
[M+NH4]+ 831.58582 295.5
[M+K]+ 852.51516 294.1
[M-H]- 812.54472 283.4
[M+Na-2H]- 834.52667 289.0
[M]+ 813.55145 289.1
[M]- 813.55255 289.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.