CID 53480146

Pip(18:0/18:2n6)

Structural Information

Molecular Formula
C45H84O16P2
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\CCCCC
InChI
InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12-,20-18-/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
OUZMDNVZLWWNFQ-PTJRJSBNSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

942.52344 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.53072 319.2
[M+Na]+ 965.51266 310.2
[M-H]- 941.51616 314.2
[M+NH4]+ 960.55726 320.4
[M+K]+ 981.48660 314.0
[M+H-H2O]+ 925.52070 295.4
[M+HCOO]- 987.52164 316.7
[M+CH3COO]- 1001.5373 308.1
[M+Na-2H]- 963.49811 287.3
[M]+ 942.52289 319.8
[M]- 942.52399 319.8
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.