CID 131750498

Pip(18:1n9/18:3n6)

Structural Information

Molecular Formula
C48H86O18P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h12,14,17-20,24,26,39-40,43-49,52-55H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b14-12-,19-17-,20-18-,26-24-/t39-,40+,43?,44?,45?,46?,47-,48+/m1/s1
InChIKey
DUFSYGTYTBEWOA-JUTZXEHGSA-N
Compound name
[(2S)-3-[(2R)-2-hydroxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropoxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1012.52893 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.5362 334.7
[M+Na]+ 1035.5181 324.9
[M-H]- 1011.5217 331.9
[M+NH4]+ 1030.5628 337.1
[M+K]+ 1051.4921 329.2
[M+H-H2O]+ 995.52619 310.3
[M+HCOO]- 1057.5271 327.9
[M+CH3COO]- 1071.5428 316.0
[M+Na-2H]- 1033.5036 301.6
[M]+ 1012.5284 338.0
[M]- 1012.5295 338.0
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.