CID 118702874

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

Structural Information

Molecular Formula
C89H158O17P2
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)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C89H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,24-25,28,33,36-37,40,45,48-49,52,57,60-61,64,83-85,90H,5-20,22-23,26-27,29-32,34-35,38-39,41-44,46-47,50-51,53-56,58-59,62-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,28-24-,37-33-,40-36-,49-45-,52-48-,61-57-,64-60-/t83-,84+,85+/m0/s1
InChIKey
VDKHVSQASDDINH-WZZKPRHRSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1561.0974 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1562.1047 447.3
[M+Na]+ 1584.0866 441.6
[M-H]- 1560.0901 438.0
[M+NH4]+ 1579.1312 466.4
[M+K]+ 1600.0606 460.2
[M+H-H2O]+ 1544.0947 428.8
[M+HCOO]- 1606.0956 426.2
[M+CH3COO]- 1620.1113 390.5
[M+Na-2H]- 1582.0721 410.0
[M]+ 1561.0969 474.5
[M]- 1561.0979 474.5
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.