CID 118702801

1'-[1-eicosanoyl-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C85H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C85H150O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h21,23-25,27-28,33,35-37,41-43,45,53,57,79-81,86H,5-20,22,26,29-32,34,38-40,44,46-52,54-56,58-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,27-23-,28-24-,37-33-,41-35-,42-36-,45-43-,57-53-/t79-,80+,81+/m0/s1
InChIKey
XECPYXCKOBSTKF-KUFFTNIUSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1505.0348 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1506.0421 438.8
[M+Na]+ 1528.0240 433.6
[M-H]- 1504.0275 430.9
[M+NH4]+ 1523.0686 457.8
[M+K]+ 1543.9980 450.8
[M+H-H2O]+ 1488.0321 420.3
[M+HCOO]- 1550.0330 418.9
[M+CH3COO]- 1564.0487 384.1
[M+Na-2H]- 1526.0095 402.3
[M]+ 1505.0343 463.9
[M]- 1505.0353 463.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.