CID 131787453

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

Structural Information

Molecular Formula
C75H138O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(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/C75H138O17P2/c1-7-9-11-13-15-17-19-21-23-25-31-35-39-47-53-59-74(79)91-70(63-85-72(77)57-51-45-38-34-30-28-27-29-33-37-43-49-55-67(3)4)65-89-93(81,82)87-61-69(76)62-88-94(83,84)90-66-71(64-86-73(78)58-52-46-42-41-44-50-56-68(5)6)92-75(80)60-54-48-40-36-32-26-24-22-20-18-16-14-12-10-8-2/h17-24,67-71,76H,7-16,25-66H2,1-6H3,(H,81,82)(H,83,84)/b19-17-,20-18-,23-21-,24-22-/t69-,70-,71-/m1/s1
InChIKey
MCMJLCLZPDMJTI-CFFQITHBSA-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-(16-methylheptadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1372.9409 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.9482 421.6
[M+Na]+ 1395.9301 416.5
[M-H]- 1371.9336 416.7
[M+NH4]+ 1390.9747 442.3
[M+K]+ 1411.9041 432.8
[M+H-H2O]+ 1355.9382 404.2
[M+HCOO]- 1417.9391 396.9
[M+CH3COO]- 1431.9548 369.3
[M+Na-2H]- 1393.9156 387.0
[M]+ 1372.9404 444.4
[M]- 1372.9414 444.4
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.