CID 131782392

Cl(i-13:0/18:2(9z,11z)/i-14:0/i-12:0)

Structural Information

Molecular Formula
C66H124O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C66H124O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-26-35-42-49-65(70)82-61(53-77-64(69)48-41-34-27-22-24-31-38-45-58(4)5)55-80-84(72,73)78-51-60(67)52-79-85(74,75)81-56-62(83-66(71)50-43-36-29-28-32-39-46-59(6)7)54-76-63(68)47-40-33-25-21-20-23-30-37-44-57(2)3/h13-16,57-62,67H,8-12,17-56H2,1-7H3,(H,72,73)(H,74,75)/b14-13-,16-15-/t60?,61-,62-/m1/s1
InChIKey
BGHWKVPELVUPLK-QELOJNSQSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltridecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1250.8314 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.8387 401.9
[M+Na]+ 1273.8206 397.3
[M-H]- 1249.8241 399.8
[M+NH4]+ 1268.8652 423.3
[M+K]+ 1289.7946 411.6
[M+H-H2O]+ 1233.8287 385.2
[M+HCOO]- 1295.8296 376.1
[M+CH3COO]- 1309.8453 354.1
[M+Na-2H]- 1271.8061 369.3
[M]+ 1250.8309 421.7
[M]- 1250.8319 421.7
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.