CID 131791052

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

Structural Information

Molecular Formula
C65H126O17P2
SMILES
CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C65H126O17P2/c1-9-58(8)44-36-28-23-24-32-40-48-65(70)82-61(52-75-62(67)45-37-29-20-14-12-10-11-13-17-25-33-41-55(2)3)54-80-84(73,74)78-50-59(66)49-77-83(71,72)79-53-60(81-64(69)47-39-31-22-16-19-27-35-43-57(6)7)51-76-63(68)46-38-30-21-15-18-26-34-42-56(4)5/h55-61,66H,9-54H2,1-8H3,(H,71,72)(H,73,74)/t58?,59?,60-,61-/m1/s1
InChIKey
BMMSTXAUMQCNDR-ORUUNETRSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1240.847 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.8543 377.9
[M+Na]+ 1263.8362 373.8
[M+NH4]+ 1258.8808 392.6
[M+K]+ 1279.8102 382.6
[M-H]- 1239.8397 373.3
[M+Na-2H]- 1261.8217 371.9
[M]+ 1240.8465 379.3
[M]- 1240.8475 379.3
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.