CID 131789518

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

Structural Information

Molecular Formula
C65H122O17P2
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)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C65H122O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-24-34-41-48-64(69)81-60(52-75-62(67)46-39-32-25-20-22-29-36-43-56(2)3)54-79-83(71,72)77-50-59(66)51-78-84(73,74)80-55-61(82-65(70)49-42-35-28-27-31-38-45-58(6)7)53-76-63(68)47-40-33-26-21-23-30-37-44-57(4)5/h13-16,56-61,66H,8-12,17-55H2,1-7H3,(H,71,72)(H,73,74)/b14-13-,16-15-/t59?,60-,61-/m1/s1
InChIKey
XYUCJCHZYUJGOJ-QCZWCNKSSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-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

1236.8157 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.8230 399.3
[M+Na]+ 1259.8049 394.8
[M-H]- 1235.8084 397.5
[M+NH4]+ 1254.8495 420.6
[M+K]+ 1275.7789 408.7
[M+H-H2O]+ 1219.8130 382.6
[M+HCOO]- 1281.8139 373.8
[M+CH3COO]- 1295.8296 352.2
[M+Na-2H]- 1257.7904 367.0
[M]+ 1236.8152 418.6
[M]- 1236.8162 418.6
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.