CID 131787456

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

Structural Information

Molecular Formula
C75H134O17P2
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)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C75H134O17P2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-48-53-58-72(77)85-64-70(91-74(79)60-55-50-43-40-37-34-31-28-25-22-19-16-13-10-7-2)66-89-93(81,82)87-62-69(76)63-88-94(83,84)90-67-71(65-86-73(78)59-54-49-46-45-47-52-57-68(4)5)92-75(80)61-56-51-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h21-32,68-71,76H,6-20,33-67H2,1-5H3,(H,81,82)(H,83,84)/b24-21-,25-22-,26-23-,30-27-,31-28-,32-29-/t69-,70-,71-/m1/s1
InChIKey
HOGUEQWBRSWNKS-YZTBCYLOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methylundecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1368.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1369.9170 397.4
[M+Na]+ 1391.8989 395.1
[M+NH4]+ 1386.9435 409.9
[M+K]+ 1407.8729 403.9
[M-H]- 1367.9024 390.7
[M+Na-2H]- 1389.8844 389.9
[M]+ 1368.9092 398.8
[M]- 1368.9102 398.8
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.