CID 52925587

Ps(19:0/22:2(13z,16z))

Structural Information

Molecular Formula
C47H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44H,3-10,12,14-16,18,20-42,48H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-/t43-,44+/m1/s1
InChIKey
ZSUPLTOWQKAPAH-KTTOFWACSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

857.61456 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.62184 300.0
[M+Na]+ 880.60378 301.6
[M-H]- 856.60728 293.4
[M+NH4]+ 875.64838 307.3
[M+K]+ 896.57772 306.2
[M+H-H2O]+ 840.61182 289.6
[M+HCOO]- 902.61276 292.0
[M+CH3COO]- 916.62841 305.7
[M+Na-2H]- 878.58923 276.8
[M]+ 857.61401 298.0
[M]- 857.61511 298.0
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