CID 165415651

Ps(21:6(4z,7z,10z,13z,16z,19z)/18:0)

Structural Information

Molecular Formula
C45H76NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h3,5,9,11,15,17,20-21,24,26,30,32,41-42H,4,6-8,10,12-14,16,18-19,22-23,25,27-29,31,33-40,46H2,1-2H3,(H,49,50)(H,51,52)/b5-3-,11-9-,17-15-,21-20-,26-24-,32-30-/t41-,42+/m1/s1
InChIKey
JXUFJUDLBQLLIY-FUYZIUIUSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.5207 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.52798 286.3
[M+Na]+ 844.50992 290.7
[M-H]- 820.51342 283.8
[M+NH4]+ 839.55452 294.9
[M+K]+ 860.48386 292.6
[M+H-H2O]+ 804.51796 276.3
[M+HCOO]- 866.51890 282.5
[M+CH3COO]- 880.53455 296.2
[M+Na-2H]- 842.49537 265.9
[M]+ 821.52015 283.2
[M]- 821.52125 283.2
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.