CID 52928076

Pi(20:5(5z,8z,11z,14z,17z)/16:0)

Structural Information

Molecular Formula
C45H77O13P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-,27-25-/t37-,40?,41-,42?,43?,44?,45?/m1/s1
InChIKey
ROIPWKFIZNLTCZ-DGBPBZNWSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.5102 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.51748 294.3
[M+Na]+ 879.49942 290.7
[M-H]- 855.50292 288.9
[M+NH4]+ 874.54402 294.9
[M+K]+ 895.47336 292.9
[M+H-H2O]+ 839.50746 280.4
[M+HCOO]- 901.50840 295.8
[M+CH3COO]- 915.52405 295.7
[M+Na-2H]- 877.48487 268.3
[M]+ 856.50965 290.4
[M]- 856.51075 290.4
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.