CID 118702277

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

Structural Information

Molecular Formula
C83H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21,25,33-34,37,39,42,46,54,58,77-79,84H,5-20,22-24,26-32,35-36,38,40-41,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,37-33-,39-34-,46-42-,58-54-/t77-,78-,79-/m1/s1
InChIKey
SMAZAMGFOOJTGX-OMYMWXNTSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
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

literature stripe

Patent stripe

patents stripe