CID 3022578

2-hydroxyoctacosyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C46H92O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI
InChI=1S/C46H92O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-37-41-45(48)43-50-46(49)42-38-34-31-28-27-29-32-36-40-44(47)39-35-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3
InChIKey
GDHWAMVEOAWHIM-UHFFFAOYSA-N
Compound name
2-hydroxyoctacosyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

869
Patents

708.6996 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.70688 288.8
[M+Na]+ 731.68882 290.4
[M-H]- 707.69232 268.9
[M+NH4]+ 726.73342 287.1
[M+K]+ 747.66276 296.7
[M+H-H2O]+ 691.69686 286.3
[M+HCOO]- 753.69780 284.1
[M+CH3COO]- 767.71345 285.3
[M+Na-2H]- 729.67427 267.2
[M]+ 708.69905 286.9
[M]- 708.70015 286.9
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

patents stripe