CID 52925563

Ps(18:4(6z,9z,12z,15z)/22:2(13z,16z))

Structural Information

Molecular Formula
C46H78NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/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/C46H78NO10P/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/h6,8,11-14,17-19,23,27,29,42-43H,3-5,7,9-10,15-16,20-22,24-26,28,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t42-,43+/m1/s1
InChIKey
MPTOVJKTQUYNKX-PXQCMMGHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.5363 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.54358 289.2
[M+Na]+ 858.52552 293.8
[M+NH4]+ 853.57012 295.7
[M+K]+ 874.49946 295.6
[M-H]- 834.52902 285.4
[M+Na-2H]- 856.51097 289.9
[M]+ 835.53575 290.2
[M]- 835.53685 290.2
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.