CID 52928307

Pi(18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H81O13P
SMILES
CCCCCCCCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47?/m1/s1
InChIKey
SUYDNPBYMBTSMM-DHDZIIDLSA-N
Compound name
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

884.5415 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.54878 300.5
[M+Na]+ 907.53072 296.5
[M-H]- 883.53422 294.3
[M+NH4]+ 902.57532 301.1
[M+K]+ 923.50466 299.6
[M+H-H2O]+ 867.53876 286.4
[M+HCOO]- 929.53970 301.1
[M+CH3COO]- 943.55535 300.8
[M+Na-2H]- 905.51617 273.7
[M]+ 884.54095 297.0
[M]- 884.54205 297.0
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

No patent data available for this compound.