CID 138454209

Lmfa01160068

Structural Information

Molecular Formula
C70H138O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C70H138O4/c1-4-6-8-10-12-14-16-18-20-21-32-35-39-43-47-51-55-59-63-67(70(73)74)69(72)65-61-57-53-49-45-41-37-34-31-29-27-25-23-22-24-26-28-30-33-36-40-44-48-52-56-60-64-68(71)66(3)62-58-54-50-46-42-38-19-17-15-13-11-9-7-5-2/h66-67,69,72H,4-65H2,1-3H3,(H,73,74)
InChIKey
KROKDWVVUKMZFP-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-33-methyl-32-oxononatetracontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1043.0596 Da
Monoisotopic Mass

32.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.0669 351.9
[M+Na]+ 1066.0488 351.5
[M-H]- 1042.0523 327.2
[M+NH4]+ 1061.0934 354.1
[M+K]+ 1082.0228 368.3
[M+H-H2O]+ 1026.0569 348.9
[M+HCOO]- 1088.0578 335.1
[M+CH3COO]- 1102.0735 344.8
[M+Na-2H]- 1064.0343 324.4
[M]+ 1043.0591 353.1
[M]- 1043.0601 353.1
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.