CID 131767810

Cl(16:1(9z)/16:1(9z)/18:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C75H136O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C75H136O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h21,25-28,30-34,69-71,76H,5-20,22-24,29,35-68H2,1-4H3,(H,81,82)(H,83,84)/b25-21-,30-26-,31-27-,32-28-,34-33-/t69-,70+,71+/m0/s1
InChIKey
WVCOJLSQRPPOKH-XBXRYUQESA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1370.9253 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1371.9326 420.2
[M+Na]+ 1393.9145 414.6
[M-H]- 1369.9180 413.3
[M+NH4]+ 1388.9591 438.2
[M+K]+ 1409.8885 429.5
[M+H-H2O]+ 1353.9226 401.7
[M+HCOO]- 1415.9235 401.0
[M+CH3COO]- 1429.9392 368.6
[M+Na-2H]- 1391.9000 384.6
[M]+ 1370.9248 441.1
[M]- 1370.9258 441.1
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.