CID 9547186

Cl(1'-[15:0/15:0],3'-[15:0/16:1])[rac]

Structural Information

Molecular Formula
C70H134O17P2
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1
InChIKey
QTELCXCAXKRKBX-IGVWBLRISA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-di(pentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1308.9097 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1309.9170 414.5
[M+Na]+ 1331.8989 407.2
[M-H]- 1307.9024 406.1
[M+NH4]+ 1326.9435 431.3
[M+K]+ 1347.8729 422.1
[M+H-H2O]+ 1291.9070 395.9
[M+HCOO]- 1353.9079 393.7
[M+CH3COO]- 1367.9236 362.1
[M+Na-2H]- 1329.8844 378.3
[M]+ 1308.9092 434.0
[M]- 1308.9102 434.0
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.