CID 52928280

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

Structural Information

Molecular Formula
C49H79O13P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44-49,52-56H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-,44?,45-,46?,47?,48?,49?/m1/s1
InChIKey
LNIFOSYXONRIDT-NTPZWLSASA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.5258 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.53308 300.8
[M+Na]+ 929.51502 298.3
[M-H]- 905.51852 296.4
[M+NH4]+ 924.55962 302.3
[M+K]+ 945.48896 300.8
[M+H-H2O]+ 889.52306 286.8
[M+HCOO]- 951.52400 303.3
[M+CH3COO]- 965.53965 303.0
[M+Na-2H]- 927.50047 274.8
[M]+ 906.52525 297.1
[M]- 906.52635 297.1
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.