CID 131796532

Cl(i-13:0/i-12:0/i-14:0/i-16:0)

Structural Information

Molecular Formula
C64H124O17P2
SMILES
CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C64H124O17P2/c1-54(2)40-32-24-16-11-9-10-12-20-30-38-46-63(68)80-59(50-74-61(66)44-36-28-19-14-13-17-25-33-41-55(3)4)52-78-82(70,71)76-48-58(65)49-77-83(72,73)79-53-60(81-64(69)47-39-31-23-22-27-35-43-57(7)8)51-75-62(67)45-37-29-21-15-18-26-34-42-56(5)6/h54-60,65H,9-53H2,1-8H3,(H,70,71)(H,72,73)/t58?,59-,60-/m1/s1
InChIKey
LLTXUCJHJPNBIV-AEAOCDAYSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1226.8314 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.8387 399.7
[M+Na]+ 1249.8206 394.7
[M-H]- 1225.8241 398.1
[M+NH4]+ 1244.8652 421.9
[M+K]+ 1265.7946 409.7
[M+H-H2O]+ 1209.8287 383.6
[M+HCOO]- 1271.8296 370.7
[M+CH3COO]- 1285.8453 351.8
[M+Na-2H]- 1247.8061 367.5
[M]+ 1226.8309 419.8
[M]- 1226.8319 419.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.