CID 53262302

Chebi:62588

Structural Information

Molecular Formula
C87H170O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,91)/t80-,81?,82-,83-,84-,86-/m1/s1
InChIKey
DVNAMZNTINAEPO-YYDWZTKSSA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-17-[(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1279.3099 Da
Monoisotopic Mass

40.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1280.3172 392.4
[M+Na]+ 1302.2991 391.2
[M-H]- 1278.3026 364.5
[M+NH4]+ 1297.3437 396.8
[M+K]+ 1318.2731 412.9
[M+H-H2O]+ 1262.3072 389.8
[M+HCOO]- 1324.3081 372.2
[M+CH3COO]- 1338.3238 374.3
[M+Na-2H]- 1300.2846 362.7
[M]+ 1279.3094 402.9
[M]- 1279.3104 402.9
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.