CID 131780482

Cl(a-13:0/i-22:0/a-13:0/a-15:0)[rac]

Structural Information

Molecular Formula
C72H140O17P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C72H140O17P2/c1-9-63(6)49-41-33-25-22-23-27-39-47-55-72(77)89-68(59-83-70(75)53-45-37-31-29-35-43-51-65(8)11-3)61-87-91(80,81)85-57-66(73)56-84-90(78,79)86-60-67(58-82-69(74)52-44-36-30-28-34-42-50-64(7)10-2)88-71(76)54-46-38-26-21-19-17-15-13-12-14-16-18-20-24-32-40-48-62(4)5/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t63?,64?,65?,66-,67+,68+/m0/s1
InChIKey
IOCHLUDFKRAJPN-ZUKLCOPZSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1338.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1339.9638 397.0
[M+Na]+ 1361.9457 392.3
[M+NH4]+ 1356.9903 411.4
[M+K]+ 1377.9197 402.3
[M-H]- 1337.9492 390.3
[M+Na-2H]- 1359.9312 389.1
[M]+ 1338.9560 398.0
[M]- 1338.9570 398.0
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.