CID 118702403

Cl(1'-[18:1(9z)/20:0],3'-[20:4(5z,8z,11z,14z)/16:0])

Structural Information

Molecular Formula
C83H152O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)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)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21,25,33,35-36,40-41,45,52,56,77-79,84H,5-20,22-24,26-32,34,37-39,42-44,46-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,36-33-,40-35-,45-41-,56-52-/t77-,78+,79+/m0/s1
InChIKey
WBFWPEKKNUWUHP-ONDVFPGNSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1483.0505 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1484.0578 438.9
[M+Na]+ 1506.0397 432.2
[M-H]- 1482.0432 429.3
[M+NH4]+ 1501.0843 457.0
[M+K]+ 1522.0137 450.1
[M+H-H2O]+ 1466.0478 420.2
[M+HCOO]- 1528.0487 417.2
[M+CH3COO]- 1542.0644 382.4
[M+Na-2H]- 1504.0252 401.5
[M]+ 1483.0500 463.6
[M]- 1483.0510 463.6
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.