CID 53262350

Chebi:62584

Structural Information

Molecular Formula
C78H152O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]2C[C@@H]2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m0/s1
InChIKey
UJPOZISPJYFURI-BWMTUFAZSA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

1137.1742 Da
Monoisotopic Mass

37.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.1815 375.2
[M+Na]+ 1160.1634 374.9
[M-H]- 1136.1669 348.1
[M+NH4]+ 1155.2080 374.1
[M+K]+ 1176.1374 389.0
[M+H-H2O]+ 1120.1715 372.1
[M+HCOO]- 1182.1724 367.6
[M+CH3COO]- 1196.1881 342.1
[M+Na-2H]- 1158.1489 349.7
[M]+ 1137.1737 386.2
[M]- 1137.1747 386.2
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