CID 52928057

Pi(20:4(5z,8z,11z,14z)/19:0)

Structural Information

Molecular Formula
C48H85O13P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,40,43-48,51-55H,3-10,12,14-16,18,20-22,25-27,29,31-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,24-23-,30-28-/t40-,43?,44-,45?,46?,47?,48?/m1/s1
InChIKey
FKJUYDKJXZMKPH-UDPMWQEJSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.57275 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.58003 305.6
[M+Na]+ 923.56197 300.8
[M-H]- 899.56547 298.2
[M+NH4]+ 918.60657 305.9
[M+K]+ 939.53591 304.8
[M+H-H2O]+ 883.57001 291.4
[M+HCOO]- 945.57095 305.0
[M+CH3COO]- 959.58660 304.2
[M+Na-2H]- 921.54742 278.0
[M]+ 900.57220 302.5
[M]- 900.57330 302.5
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

No patent data available for this compound.