CID 131792783

Cl(i-12:0/i-12:0/i-13:0/18:2(9z,11z))

Structural Information

Molecular Formula
C64H120O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C64H120O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-22-33-40-47-63(68)80-59(51-74-61(66)45-38-31-23-20-21-28-35-42-55(2)3)53-78-82(70,71)76-49-58(65)50-77-83(72,73)79-54-60(81-64(69)48-41-34-27-25-30-37-44-57(6)7)52-75-62(67)46-39-32-26-24-29-36-43-56(4)5/h13-16,55-60,65H,8-12,17-54H2,1-7H3,(H,70,71)(H,72,73)/b14-13-,16-15-/t58-,59-,60-/m1/s1
InChIKey
RILPNTMKQJDXRQ-JLWZBURKSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1222.8 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.8073 396.6
[M+Na]+ 1245.7892 392.2
[M-H]- 1221.7927 395.2
[M+NH4]+ 1240.8338 418.0
[M+K]+ 1261.7632 405.8
[M+H-H2O]+ 1205.7973 380.0
[M+HCOO]- 1267.7982 371.5
[M+CH3COO]- 1281.8139 350.2
[M+Na-2H]- 1243.7747 364.6
[M]+ 1222.7995 415.5
[M]- 1222.8005 415.5
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.