CID 131819973

Ps(22:5(7z,10z,13z,16z,19z)/16:0)

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 285.0
[M+Na]+ 832.50992 289.0
[M-H]- 808.51342 282.0
[M+NH4]+ 827.55452 293.3
[M+K]+ 848.48386 290.9
[M+H-H2O]+ 792.51796 275.0
[M+HCOO]- 854.51890 280.7
[M+CH3COO]- 868.53455 294.7
[M+Na-2H]- 830.49537 264.4
[M]+ 809.52015 281.9
[M]- 809.52125 281.9
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.