CID 53480234

Pip2(16:0/20:4n6)

Structural Information

Molecular Formula
C45H81O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-18,20,22,26,28,37,40-45,48-50H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
InChIKey
XEFOVXQFKRPNOF-LIMBFJNFSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1018.4585 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.4658 342.0
[M+Na]+ 1041.4477 331.0
[M-H]- 1017.4512 341.3
[M+NH4]+ 1036.4923 345.2
[M+K]+ 1057.4217 333.6
[M+H-H2O]+ 1001.4558 309.1
[M+HCOO]- 1063.4567 339.2
[M+CH3COO]- 1077.4724 314.6
[M+Na-2H]- 1039.4332 303.2
[M]+ 1018.4580 348.4
[M]- 1018.4590 348.4
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.