CID 3022576

2-hydroxyhexacosyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C44H88O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI
InChI=1S/C44H88O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-35-39-43(46)41-48-44(47)40-36-32-29-26-25-27-30-34-38-42(45)37-33-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3
InChIKey
VIALDFXTEOLLGO-UHFFFAOYSA-N
Compound name
2-hydroxyhexacosyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.6683 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.67558 282.3
[M+Na]+ 703.65752 284.3
[M-H]- 679.66102 263.2
[M+NH4]+ 698.70212 280.7
[M+K]+ 719.63146 289.8
[M+H-H2O]+ 663.66556 280.1
[M+HCOO]- 725.66650 278.4
[M+CH3COO]- 739.68215 280.0
[M+Na-2H]- 701.64297 261.6
[M]+ 680.66775 280.4
[M]- 680.66885 280.4
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.