CID 52926281

Ps(22:6(4z,7z,10z,13z,16z,19z)/0:0)

Structural Information

Molecular Formula
C28H44NO9P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C28H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,25-26,30H,2,5,8,11,14,17,20-24,29H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t25-,26+/m1/s1
InChIKey
FZUFCKYWYUGORZ-SLSDLOGTSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

569.2754 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.28268 226.7
[M+Na]+ 592.26462 232.5
[M-H]- 568.26812 227.3
[M+NH4]+ 587.30922 230.8
[M+K]+ 608.23856 227.5
[M+H-H2O]+ 552.27266 216.5
[M+HCOO]- 614.27360 229.8
[M+CH3COO]- 628.28925 246.6
[M+Na-2H]- 590.25007 211.9
[M]+ 569.27485 219.8
[M]- 569.27595 219.8
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

patents stripe