CID 52925769

Ps(20:5(5z,8z,11z,14z,17z)/18:0)

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,40-41H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-/t40-,41+/m1/s1
InChIKey
GYYIXCYVBNJACH-ZJEAAALBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

809.5207 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 284.6
[M+Na]+ 832.50992 289.0
[M+NH4]+ 827.55452 291.3
[M+K]+ 848.48386 290.6
[M-H]- 808.51342 280.8
[M+Na-2H]- 830.49537 285.6
[M]+ 809.52015 285.5
[M]- 809.52125 285.5
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

patents stripe