CID 52925877

Ps(22:2(13z,16z)/18:0)

Structural Information

Molecular Formula
C46H86NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43H,3-10,12,14-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-/t42-,43+/m1/s1
InChIKey
DMKFOYNXJCXORK-NMXFDWKQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

843.59894 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.60622 297.0
[M+Na]+ 866.58816 298.8
[M-H]- 842.59166 290.7
[M+NH4]+ 861.63276 304.2
[M+K]+ 882.56210 302.9
[M+H-H2O]+ 826.59620 286.6
[M+HCOO]- 888.59714 289.3
[M+CH3COO]- 902.61279 303.2
[M+Na-2H]- 864.57361 274.1
[M]+ 843.59839 294.8
[M]- 843.59949 294.8
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.