CID 131787095

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

Structural Information

Molecular Formula
C64H120O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(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)45-38-31-26-24-29-36-43-56(4)5)53-78-82(70,71)76-49-58(65)50-77-83(72,73)79-54-60(52-75-62(67)46-39-32-27-25-30-37-44-57(6)7)81-64(69)48-41-34-23-20-21-28-35-42-55(2)3/h13-16,55-60,65H,8-12,17-54H2,1-7H3,(H,70,71)(H,72,73)/b14-13-,16-15-/t58-,59+,60+/m0/s1
InChIKey
RZMIBKJNYMYDAU-TYRRIVGCSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)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 372.1
[M+Na]+ 1245.7892 369.1
[M+NH4]+ 1240.8338 386.2
[M+K]+ 1261.7632 377.2
[M-H]- 1221.7927 368.2
[M+Na-2H]- 1243.7747 366.9
[M]+ 1222.7995 373.8
[M]- 1222.8005 373.8
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.