CID 84258

Triacontyl hexacosanoate

Structural Information

Molecular Formula
C56H112O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
InChIKey
OHXVNPLQCLJGEX-UHFFFAOYSA-N
Compound name
triacontyl hexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

816.8662 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.87348 319.5
[M+Na]+ 839.85542 321.4
[M-H]- 815.85892 292.2
[M+NH4]+ 834.90002 317.5
[M+K]+ 855.82936 330.9
[M+H-H2O]+ 799.86346 316.8
[M+HCOO]- 861.86440 319.3
[M+CH3COO]- 875.88005 311.9
[M+Na-2H]- 837.84087 295.0
[M]+ 816.86565 319.7
[M]- 816.86675 319.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe