CID 118703055

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

Structural Information

Molecular Formula
C89H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C89H150O17P2/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/h21-23,25-27,33-35,37-39,45-47,49-51,57-59,61-63,83-85,90H,5-20,24,28-32,36,40-44,48,52-56,60,64-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,49-45-,50-46-,51-47-,61-57-,62-58-,63-59-/t83-,84+,85+/m0/s1
InChIKey
NXUSCSPRRVWBEC-MTSFJBGZSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1553.0348 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1554.0421 442.1
[M+Na]+ 1576.0240 438.7
[M-H]- 1552.0275 436.0
[M+NH4]+ 1571.0686 462.2
[M+K]+ 1591.9980 455.4
[M+H-H2O]+ 1536.0321 423.8
[M+HCOO]- 1598.0330 424.1
[M+CH3COO]- 1612.0487 388.4
[M+Na-2H]- 1574.0095 406.5
[M]+ 1553.0343 468.4
[M]- 1553.0353 468.4
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.