CID 118702017

Cl(1'-[18:0/16:0],3'-[16:0/18:0])

Structural Information

Molecular Formula
C77H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72-,73-/m1/s1
InChIKey
DXVRUQLDGFVVRO-SQYJZSJHSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

1409.0348 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.0421 433.8
[M+Na]+ 1432.0240 425.0
[M-H]- 1408.0275 422.2
[M+NH4]+ 1427.0686 450.5
[M+K]+ 1447.9980 443.0
[M+H-H2O]+ 1392.0321 415.0
[M+HCOO]- 1454.0330 410.1
[M+CH3COO]- 1468.0487 375.1
[M+Na-2H]- 1430.0095 395.5
[M]+ 1409.0343 456.7
[M]- 1409.0353 456.7
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

patents stripe