CID 138454207

Lmfa01160066

Structural Information

Molecular Formula
C76H152O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C76H152O4/c1-5-7-9-11-13-15-17-19-21-22-23-24-31-34-37-41-45-49-53-57-61-65-69-73(76(78)79)74(77)70-66-62-58-54-50-46-42-38-35-32-29-27-25-26-28-30-33-36-39-43-47-51-55-59-63-67-71-75(80-4)72(3)68-64-60-56-52-48-44-40-20-18-16-14-12-10-8-6-2/h72-75,77H,5-71H2,1-4H3,(H,78,79)
InChIKey
LRXCVFCSKICUJS-UHFFFAOYSA-N
Compound name
3-hydroxy-32-methoxy-33-methyl-2-tetracosylpentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1129.1691 Da
Monoisotopic Mass

36.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.1764 370.3
[M+Na]+ 1152.1583 368.6
[M-H]- 1128.1618 343.0
[M+NH4]+ 1147.2029 372.5
[M+K]+ 1168.1323 388.0
[M+H-H2O]+ 1112.1664 367.0
[M+HCOO]- 1174.1673 351.0
[M+CH3COO]- 1188.1830 357.9
[M+Na-2H]- 1150.1438 340.5
[M]+ 1129.1686 372.9
[M]- 1129.1696 372.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.