CID 131787169

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

Structural Information

Molecular Formula
C70H128O17P2
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)CCCCCCC/C=C\C=C/CCCCCC)O
InChI
InChI=1S/C70H128O17P2/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-42-48-54-69(74)86-65(58-80-67(72)52-46-40-35-31-32-38-44-50-62(3)4)60-84-88(76,77)82-56-64(71)57-83-89(78,79)85-61-66(59-81-68(73)53-47-41-37-36-39-45-51-63(5)6)87-70(75)55-49-43-34-30-28-26-24-22-20-18-16-14-12-10-8-2/h17-24,62-66,71H,7-16,25-61H2,1-6H3,(H,76,77)(H,78,79)/b19-17-,20-18-,23-21-,24-22-/t64-,65-,66-/m1/s1
InChIKey
DYWHRTOGNJAEFF-LTVPCMIPSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methylundecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]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

1302.8627 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.8700 409.2
[M+Na]+ 1325.8519 404.7
[M-H]- 1301.8554 406.0
[M+NH4]+ 1320.8965 429.8
[M+K]+ 1341.8259 419.2
[M+H-H2O]+ 1285.8600 391.9
[M+HCOO]- 1347.8609 386.1
[M+CH3COO]- 1361.8766 360.2
[M+Na-2H]- 1323.8374 375.8
[M]+ 1302.8622 429.6
[M]- 1302.8632 429.6
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.