CID 53262346

Chebi:62596

Structural Information

Molecular Formula
C84H166O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O
InChI
InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1
InChIKey
LQRWPROGZHUOSE-ZTRAQNFOSA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1239.2786 Da
Monoisotopic Mass

39.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.2859 387.7
[M+Na]+ 1262.2678 385.0
[M-H]- 1238.2713 358.2
[M+NH4]+ 1257.3124 388.1
[M+K]+ 1278.2418 405.5
[M+H-H2O]+ 1222.2759 383.5
[M+HCOO]- 1284.2768 368.3
[M+CH3COO]- 1298.2925 366.9
[M+Na-2H]- 1260.2533 356.9
[M]+ 1239.2781 396.1
[M]- 1239.2791 396.1
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

No patent data available for this compound.