CID 53480286

Pip2(18:1n9/20:3n6)

Structural Information

Molecular Formula
C47H85O19P3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-19,21-22,24,39,42-47,50-52H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,21-18-,24-22-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
FAOGFDQDHJJZBZ-ALXUALIDSA-N
Compound name
[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1046.4897 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.4970 348.1
[M+Na]+ 1069.4789 336.8
[M-H]- 1045.4824 346.6
[M+NH4]+ 1064.5235 351.3
[M+K]+ 1085.4529 340.2
[M+H-H2O]+ 1029.4870 315.1
[M+HCOO]- 1091.4879 344.5
[M+CH3COO]- 1105.5036 319.2
[M+Na-2H]- 1067.4644 309.6
[M]+ 1046.4892 355.1
[M]- 1046.4902 355.1
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.