CID 53480143

Pip(18:0/16:2n4)

Structural Information

Molecular Formula
C43H80O16P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCC
InChI
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChIKey
RRZYOTAEGFUXJE-ZWOKQJHSSA-N
Compound name
[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

914.4922 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.49948 297.5
[M+Na]+ 937.48142 294.9
[M+NH4]+ 932.52602 301.0
[M+K]+ 953.45536 297.1
[M-H]- 913.48492 292.2
[M+Na-2H]- 935.46687 295.4
[M]+ 914.49165 296.2
[M]- 914.49275 296.2
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.