CID 131787570

Cl(i-12:0/18:2(9z,11z)/a-21:0/i-14:0)[rac]

Structural Information

Molecular Formula
C74H140O17P2
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)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C74H140O17P2/c1-8-10-11-12-13-14-15-16-17-22-25-28-34-43-50-57-73(78)90-70(62-85-72(77)56-49-42-37-36-39-46-53-66(5)6)64-89-93(82,83)87-60-68(75)59-86-92(80,81)88-63-69(91-74(79)58-51-44-35-30-29-31-38-45-52-65(3)4)61-84-71(76)55-48-41-33-27-24-21-19-18-20-23-26-32-40-47-54-67(7)9-2/h14-17,65-70,75H,8-13,18-64H2,1-7H3,(H,80,81)(H,82,83)/b15-14-,17-16-/t67?,68-,69-,70-/m1/s1
InChIKey
ABQJVGKLQOCALD-GGQNNOEVSA-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-(12-methyltridecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1362.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1363.9638 422.3
[M+Na]+ 1385.9457 416.6
[M-H]- 1361.9492 417.4
[M+NH4]+ 1380.9903 443.8
[M+K]+ 1401.9197 433.9
[M+H-H2O]+ 1345.9538 405.3
[M+HCOO]- 1407.9547 393.9
[M+CH3COO]- 1421.9704 368.7
[M+Na-2H]- 1383.9312 387.6
[M]+ 1362.9560 445.7
[M]- 1362.9570 445.7
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.