CID 171118903

2-eicosyl-3-hydroxy-30-carboxy-triacontanoic acid

Structural Information

Molecular Formula
C51H100O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C51H100O5/c1-2-3-4-5-6-7-8-9-10-11-21-24-27-30-33-36-39-42-45-48(51(55)56)49(52)46-43-40-37-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-35-38-41-44-47-50(53)54/h48-49,52H,2-47H2,1H3,(H,53,54)(H,55,56)
InChIKey
RZBQJFZXCXYQFY-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosylhentriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.7571 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.76438 300.9
[M+Na]+ 815.74632 301.2
[M-H]- 791.74982 281.5
[M+NH4]+ 810.79092 299.5
[M+K]+ 831.72026 309.8
[M+H-H2O]+ 775.75436 297.6
[M+HCOO]- 837.75530 291.0
[M+CH3COO]- 851.77095 298.2
[M+Na-2H]- 813.73177 277.6
[M]+ 792.75655 298.4
[M]- 792.75765 298.4
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.