CID 131786420

Cl(a-13:0/a-17:0/i-15:0/i-17:0)[rac]

Structural Information

Molecular Formula
C71H138O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C71H138O17P2/c1-9-63(7)49-41-33-25-19-14-15-21-28-38-46-54-71(76)88-67(58-82-69(74)52-44-36-30-29-34-42-50-64(8)10-2)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(57-81-68(73)51-43-35-26-22-16-18-24-32-40-48-62(5)6)87-70(75)53-45-37-27-20-13-11-12-17-23-31-39-47-61(3)4/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t63?,64?,65-,66-,67-/m1/s1
InChIKey
HIJRGNQRCXKVIC-VKIXXVAZSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1324.9409 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.9482 418.0
[M+Na]+ 1347.9301 412.0
[M-H]- 1323.9336 413.9
[M+NH4]+ 1342.9747 440.3
[M+K]+ 1363.9041 429.6
[M+H-H2O]+ 1307.9382 401.6
[M+HCOO]- 1369.9391 386.7
[M+CH3COO]- 1383.9548 364.6
[M+Na-2H]- 1345.9156 383.9
[M]+ 1324.9404 441.2
[M]- 1324.9414 441.2
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.