CID 131766850

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

Structural Information

Molecular Formula
C73H140O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C73H140O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h27,31,67-69,74H,5-26,28-30,32-66H2,1-4H3,(H,79,80)(H,81,82)/b31-27-/t67?,68-,69-/m1/s1
InChIKey
KQBGRQJKBKAODZ-LNJUPACMSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1350.9565 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1351.9638 422.1
[M+Na]+ 1373.9457 414.4
[M-H]- 1349.9492 412.7
[M+NH4]+ 1368.9903 439.0
[M+K]+ 1389.9197 430.5
[M+H-H2O]+ 1333.9538 403.4
[M+HCOO]- 1395.9547 400.4
[M+CH3COO]- 1409.9704 367.5
[M+Na-2H]- 1371.9312 385.2
[M]+ 1350.9560 442.9
[M]- 1350.9570 442.9
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.