CID 131766967

Cl(16:0/16:1(9z)/18:0/16:1(9z))

Structural Information

Molecular Formula
C75H142O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C75H142O17P2/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/h27-28,31-32,69-71,76H,5-26,29-30,33-68H2,1-4H3,(H,81,82)(H,83,84)/b31-27-,32-28-/t69-,70+,71+/m0/s1
InChIKey
JQSMVOVLPIKMJH-RESPAUMMSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1376.9722 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1377.9795 425.2
[M+Na]+ 1399.9614 417.8
[M-H]- 1375.9649 415.9
[M+NH4]+ 1395.0060 442.4
[M+K]+ 1415.9354 434.2
[M+H-H2O]+ 1359.9695 406.5
[M+HCOO]- 1421.9704 403.7
[M+CH3COO]- 1435.9861 370.5
[M+Na-2H]- 1397.9469 388.3
[M]+ 1376.9717 446.7
[M]- 1376.9727 446.7
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.