CID 171118945

2-tetracosyl-3-hydroxy-34-carboxy-tetratriacontanoic acid

Structural Information

Molecular Formula
C59H116O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C59H116O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-26-29-32-35-38-41-44-47-50-53-56(59(63)64)57(60)54-51-48-45-42-39-36-33-30-27-24-21-19-17-15-14-16-18-20-22-25-28-31-34-37-40-43-46-49-52-55-58(61)62/h56-57,60H,2-55H2,1H3,(H,61,62)(H,63,64)
InChIKey
ORCMPHRLNLVNBT-UHFFFAOYSA-N
Compound name
3-hydroxy-2-tetracosylpentatriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.88226 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.88954 324.2
[M+Na]+ 927.87148 323.4
[M-H]- 903.87498 302.0
[M+NH4]+ 922.91608 323.0
[M+K]+ 943.84542 335.2
[M+H-H2O]+ 887.87952 320.4
[M+HCOO]- 949.88046 311.6
[M+CH3COO]- 963.89611 318.0
[M+Na-2H]- 925.85693 298.3
[M]+ 904.88171 322.7
[M]- 904.88281 322.7
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.