CID 106833

9-hydroxyoctadecyl docosanoate

Structural Information

Molecular Formula
C40H80O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCCCCCCC)O
InChI
InChI=1S/C40H80O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(42)43-38-34-30-26-25-28-32-36-39(41)35-31-27-23-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKey
IGBQVHZKDCXCLW-UHFFFAOYSA-N
Compound name
9-hydroxyoctadecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.6107 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.61798 268.6
[M+Na]+ 631.59992 272.3
[M-H]- 607.60342 249.2
[M+NH4]+ 626.64452 266.9
[M+K]+ 647.57386 275.6
[M+H-H2O]+ 591.60796 267.2
[M+HCOO]- 653.60890 270.2
[M+CH3COO]- 667.62455 269.4
[M+Na-2H]- 629.58537 250.0
[M]+ 608.61015 267.8
[M]- 608.61125 267.8
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