CID 165415637

Ps(20:0/21:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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\CCCC
InChI
InChI=1S/C47H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21,23,27,29,43-44H,3-8,10,12-14,16,18-20,22,24-26,28,30-42,48H2,1-2H3,(H,51,52)(H,53,54)/b11-9-,17-15-,23-21-,29-27-/t43-,44+/m1/s1
InChIKey
IBOIHVMHARNABT-CRBUFKLISA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-henicosa-7,10,13,16-tetraenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.5833 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.59058 296.0
[M+Na]+ 876.57252 298.8
[M-H]- 852.57602 291.0
[M+NH4]+ 871.61712 303.9
[M+K]+ 892.54646 302.5
[M+H-H2O]+ 836.58056 285.7
[M+HCOO]- 898.58150 289.7
[M+CH3COO]- 912.59715 303.5
[M+Na-2H]- 874.55797 273.8
[M]+ 853.58275 293.6
[M]- 853.58385 293.6
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.