CID 53480186

Pip(18:2n6/20:3n6)

Structural Information

Molecular Formula
C47H82O16P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11-14,17-19,21-22,24,39,42-47,50-53H,3-10,15-16,20,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
SCAYNZFOGSGBQW-HPSOQNNGSA-N
Compound name
[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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

964.5078 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.51508 319.3
[M+Na]+ 987.49702 311.8
[M-H]- 963.50052 316.0
[M+NH4]+ 982.54162 321.5
[M+K]+ 1003.4710 314.9
[M+H-H2O]+ 947.50506 295.6
[M+HCOO]- 1009.5060 318.5
[M+CH3COO]- 1023.5217 310.1
[M+Na-2H]- 985.48247 288.2
[M]+ 964.50725 319.9
[M]- 964.50835 319.9
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.