CID 52925933

Ps(22:6(4z,7z,10z,13z,16z,19z)/16:1(9z))

Structural Information

Molecular Formula
C44H72NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C44H72NO10P/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/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t40-,41+/m1/s1
InChIKey
VHYFFLCGQMNZNB-GZFDAEJUSA-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-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

805.4894 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.49668 280.3
[M+Na]+ 828.47862 285.7
[M+NH4]+ 823.52322 287.0
[M+K]+ 844.45256 287.0
[M-H]- 804.48212 278.1
[M+Na-2H]- 826.46407 282.2
[M]+ 805.48885 281.8
[M]- 805.48995 281.8
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

patents stripe