CID 131796235

Cl(i-12:0/a-25:0/a-17:0/i-12:0)[rac]

Structural Information

Molecular Formula
C75H146O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C75H146O17P2/c1-9-67(7)53-45-37-27-23-19-17-15-13-11-12-14-16-18-20-26-30-41-49-57-74(79)91-70(62-86-73(78)56-48-40-33-31-35-43-51-65(3)4)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(92-75(80)58-50-42-34-32-36-44-52-66(5)6)61-85-72(77)55-47-39-29-25-22-21-24-28-38-46-54-68(8)10-2/h65-71,76H,9-64H2,1-8H3,(H,81,82)(H,83,84)/t67?,68?,69-,70+,71+/m0/s1
InChIKey
PQJPUZPNEODUFY-HRKOTARISA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1381.0035 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1382.0108 404.8
[M+Na]+ 1403.9927 399.9
[M+NH4]+ 1399.0373 419.1
[M+K]+ 1419.9667 410.3
[M-H]- 1379.9962 397.2
[M+Na-2H]- 1401.9782 396.1
[M]+ 1381.0030 405.6
[M]- 1381.0040 405.6
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.