CID 52925561

Ps(18:4(6z,9z,12z,15z)/22:0)

Structural Information

Molecular Formula
C46H82NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C46H82NO10P/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/h6,8,12,14,18,23,27,29,42-43H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,14-12-,23-18-,29-27-/t42-,43+/m1/s1
InChIKey
HHTJOLJNPHPWOM-MXOJCHFISA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

839.5676 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.57488 292.9
[M+Na]+ 862.55682 296.0
[M-H]- 838.56032 288.4
[M+NH4]+ 857.60142 300.9
[M+K]+ 878.53076 299.2
[M+H-H2O]+ 822.56486 282.7
[M+HCOO]- 884.56580 287.1
[M+CH3COO]- 898.58145 301.0
[M+Na-2H]- 860.54227 271.2
[M]+ 839.56705 290.4
[M]- 839.56815 290.4
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