CID 131787446

Cl(i-12:0/18:2(9z,11z)/18:2(9z,11z)/i-17:0)

Structural Information

Molecular Formula
C74H136O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C74H136O17P2/c1-7-9-11-13-15-17-19-21-23-25-29-33-37-44-50-56-71(76)84-62-69(90-74(79)59-53-47-39-35-31-27-28-32-36-42-48-54-66(3)4)64-88-92(80,81)86-60-68(75)61-87-93(82,83)89-65-70(63-85-72(77)57-51-45-41-40-43-49-55-67(5)6)91-73(78)58-52-46-38-34-30-26-24-22-20-18-16-14-12-10-8-2/h17-24,66-70,75H,7-16,25-65H2,1-6H3,(H,80,81)(H,82,83)/b19-17-,20-18-,23-21-,24-22-/t68-,69-,70-/m1/s1
InChIKey
MKBBUXYNKOZWQD-QNTLUPQJSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methylundecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1358.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1359.9326 419.2
[M+Na]+ 1381.9145 414.2
[M-H]- 1357.9180 414.6
[M+NH4]+ 1376.9591 439.9
[M+K]+ 1397.8885 430.1
[M+H-H2O]+ 1341.9226 401.8
[M+HCOO]- 1403.9235 394.8
[M+CH3COO]- 1417.9392 367.5
[M+Na-2H]- 1379.9000 384.8
[M]+ 1358.9248 441.4
[M]- 1358.9258 441.4
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.