CID 52925992

Ps(18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H82NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
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/h11,13,17,19,21-22,26,28,42-43H,3-10,12,14-16,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-/t42-,43+/m1/s1
InChIKey
UZBGQAUYCOMBMI-FBAMSMPZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe