CID 53262313

Chebi:62594

Structural Information

Molecular Formula
C88H174O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1
InChIKey
WKMCKGUOFOKHPR-DYTYEKQISA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-19-[(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1295.3412 Da
Monoisotopic Mass

41.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.3485 397.9
[M+Na]+ 1318.3304 396.1
[M-H]- 1294.3339 369.2
[M+NH4]+ 1313.3750 402.2
[M+K]+ 1334.3044 418.5
[M+H-H2O]+ 1278.3385 395.3
[M+HCOO]- 1340.3394 376.8
[M+CH3COO]- 1354.3551 376.1
[M+Na-2H]- 1316.3159 367.5
[M]+ 1295.3407 408.8
[M]- 1295.3417 408.8
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.