CID 131768233

Cl(18:1(11z)/16:1(9z)/18:1(11z)/16:1(9z))

Structural Information

Molecular Formula
C77H142O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)O)O
InChI
InChI=1S/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-41-45-49-53-57-61-74(79)87-67-72(93-76(81)63-59-55-51-47-43-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-38-32-28-24-20-16-12-8-4)68-88-75(80)62-58-54-50-46-42-40-36-34-30-26-22-18-14-10-6-2/h25-32,71-73,78H,5-24,33-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,30-26-,31-27-,32-28-/t72-,73-/m1/s1
InChIKey
YFEHEGGPNCCBLD-KGWSIKJJSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1400.9722 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.9795 404.9
[M+Na]+ 1423.9614 401.6
[M+NH4]+ 1419.0060 416.4
[M+K]+ 1439.9354 410.9
[M-H]- 1399.9649 395.0
[M+Na-2H]- 1421.9469 395.8
[M]+ 1400.9717 405.2
[M]- 1400.9727 405.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.