CID 131819782

Ps(18:3(6z,9z,12z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H74NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,42-43H,3-10,15-16,20,24-25,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t42-,43+/m1/s1
InChIKey
XQOAESLYIIGKDT-OAHOCIBASA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.505 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.51228 286.1
[M+Na]+ 854.49422 291.6
[M-H]- 830.49772 284.9
[M+NH4]+ 849.53882 295.4
[M+K]+ 870.46816 292.9
[M+H-H2O]+ 814.50226 276.1
[M+HCOO]- 876.50320 283.6
[M+CH3COO]- 890.51885 296.5
[M+Na-2H]- 852.47967 266.3
[M]+ 831.50445 282.8
[M]- 831.50555 282.8
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

No patent data available for this compound.