CID 53436562

50807-33-5

Structural Information

Molecular Formula
C40H80O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C40H80O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-40(42)43-39-36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-41/h41H,2-39H2,1H3
InChIKey
OHGJCOVCKYXZKQ-UHFFFAOYSA-N
Compound name
18-hydroxyoctadecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

608.6107 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.617976 269.3
[M+Na]+ 631.599918 272.4
[M-H]- 607.603424 248.3
[M+NH4]+ 626.644523 266.0
[M+K]+ 647.573858 275.3
[M+H-H2O]+ 591.607960 267.3
[M+HCOO]- 653.608901 273.2
[M+CH3COO]- 667.624551 268.8
[M+Na-2H]- 629.585366 250.0
[M]+ 608.61015142 268.4
[M]- 608.61124858 268.4
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

patents stripe