CID 53480216

Pip(20:4n3/18:1n9)

Structural Information

Molecular Formula
C47H82O16P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O
InChI
InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-19,21-23,39,42-47,50-53H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
SHJWDUGSPVAPPV-BVMIVXNASA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
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 304.7
[M+Na]+ 987.49702 303.1
[M+NH4]+ 982.54162 308.2
[M+K]+ 1003.4710 305.5
[M-H]- 963.50052 300.4
[M+Na-2H]- 985.48247 302.6
[M]+ 964.50725 304.1
[M]- 964.50835 304.1
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.