CID 131795327

Cl(i-12:0/a-21:0/a-21:0/a-13:0)[rac]

Structural Information

Molecular Formula
C76H148O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C76H148O17P2/c1-9-67(6)53-45-37-28-24-20-16-12-14-18-22-26-30-40-48-56-73(78)86-62-72(93-76(81)59-51-43-35-33-39-47-55-69(8)11-3)65-91-95(84,85)89-61-70(77)60-88-94(82,83)90-64-71(63-87-74(79)57-49-41-34-32-36-44-52-66(4)5)92-75(80)58-50-42-31-27-23-19-15-13-17-21-25-29-38-46-54-68(7)10-2/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t67?,68?,69?,70-,71+,72+/m0/s1
InChIKey
QKIUMDBBKIJHOG-FNYLTCMOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1395.0192 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1396.0265 430.3
[M+Na]+ 1418.0084 423.8
[M-H]- 1394.0119 424.6
[M+NH4]+ 1413.0530 452.8
[M+K]+ 1433.9824 443.1
[M+H-H2O]+ 1378.0165 413.9
[M+HCOO]- 1440.0174 397.5
[M+CH3COO]- 1454.0331 373.2
[M+Na-2H]- 1415.9939 395.0
[M]+ 1395.0187 455.9
[M]- 1395.0197 455.9
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.