CID 52926085

Ps(18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H74NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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\C/C=C\CC
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/h5,7,11-14,17-19,21-23,26,28,32,34,42-43H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t42-,43+/m1/s1
InChIKey
UKKRKBLKOFZCGO-NJNSWFATSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
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

literature stripe

Patent stripe

patents stripe