CID 171118874

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

Structural Information

Molecular Formula
C57H112O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C57H112O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-27-30-33-36-39-42-45-48-51-54(57(61)62)55(58)52-49-46-43-40-37-34-31-28-25-22-20-18-16-14-13-15-17-19-21-23-26-29-32-35-38-41-44-47-50-53-56(59)60/h54-55,58H,2-53H2,1H3,(H,59,60)(H,61,62)
InChIKey
TYTITJPPDRLFOU-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxypentatriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.85095 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.85823 318.5
[M+Na]+ 899.84017 318.0
[M-H]- 875.84367 297.0
[M+NH4]+ 894.88477 317.2
[M+K]+ 915.81411 329.0
[M+H-H2O]+ 859.84821 314.8
[M+HCOO]- 921.84915 306.6
[M+CH3COO]- 935.86480 313.1
[M+Na-2H]- 897.82562 293.2
[M]+ 876.85040 316.7
[M]- 876.85150 316.7
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.