CID 131750490

Pip(18:0/20:3n6)

Structural Information

Molecular Formula
C50H92O18P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h11,13,17,19,22,24,41-42,45-51,54-57H,3-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11-,19-17-,24-22-/t41-,42+,45?,46?,47?,48?,49-,50+/m1/s1
InChIKey
SPAXWSCFUJSJSQ-KCUGDNNRSA-N
Compound name
[(2S)-1-[(2R)-2-hydroxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropoxy]-3-octadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1042.5759 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5832 342.8
[M+Na]+ 1065.5651 332.0
[M-H]- 1041.5686 338.4
[M+NH4]+ 1060.6097 344.8
[M+K]+ 1081.5391 337.6
[M+H-H2O]+ 1025.5732 318.2
[M+HCOO]- 1087.5741 334.3
[M+CH3COO]- 1101.5898 321.4
[M+Na-2H]- 1063.5506 308.4
[M]+ 1042.5754 346.9
[M]- 1042.5764 346.9
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.