CID 131781756

Cl(a-13:0/a-25:0/i-13:0/i-13:0)[rac]

Structural Information

Molecular Formula
C73H142O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C73H142O17P2/c1-9-65(7)51-43-35-27-21-19-17-15-13-11-12-14-16-18-20-22-28-39-47-55-72(77)89-69(60-84-71(76)54-46-38-32-31-36-44-52-66(8)10-2)62-88-92(81,82)86-58-67(74)57-85-91(79,80)87-61-68(90-73(78)56-48-40-30-24-26-34-42-50-64(5)6)59-83-70(75)53-45-37-29-23-25-33-41-49-63(3)4/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t65?,66?,67-,68-,69-/m1/s1
InChIKey
XHNDEBQLZCREQE-CNCDLFKZSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1352.9722 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1353.9795 423.0
[M+Na]+ 1375.9614 416.8
[M-H]- 1351.9649 418.2
[M+NH4]+ 1371.0060 445.4
[M+K]+ 1391.9354 435.1
[M+H-H2O]+ 1335.9695 406.6
[M+HCOO]- 1397.9704 391.1
[M+CH3COO]- 1411.9861 368.1
[M+Na-2H]- 1373.9469 388.4
[M]+ 1352.9717 447.1
[M]- 1352.9727 447.1
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.