CID 118702729

Cl(1'-[20:0/18:0],3'-[20:4(5z,8z,11z,14z)/18:2(9z,12z)])

Structural Information

Molecular Formula
C85H154O17P2
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)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H154O17P2/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/h21,23,25,27,33,35,37,41,43,45,53,57,79-81,86H,5-20,22,24,26,28-32,34,36,38-40,42,44,46-52,54-56,58-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,27-23-,37-33-,41-35-,45-43-,57-53-/t79-,80+,81+/m0/s1
InChIKey
MYAFQTQZRNBTQN-CHJYMDOLSA-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-octadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1509.0662 Da
Monoisotopic Mass

28.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1510.0735 441.7
[M+Na]+ 1532.0554 435.4
[M-H]- 1508.0589 432.2
[M+NH4]+ 1527.1000 460.2
[M+K]+ 1548.0294 453.5
[M+H-H2O]+ 1492.0635 423.1
[M+HCOO]- 1554.0644 420.3
[M+CH3COO]- 1568.0801 385.1
[M+Na-2H]- 1530.0409 404.4
[M]+ 1509.0657 467.3
[M]- 1509.0667 467.3
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.