CID 53817342

Behenyl isostearate

Structural Information

Molecular Formula
C40H80O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C40H80O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-42-40(41)37-34-31-28-25-22-19-18-21-24-27-30-33-36-39(2)3/h39H,4-38H2,1-3H3
InChIKey
FTHXLHYCFOSQEJ-UHFFFAOYSA-N
Compound name
docosyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3320
Patents

592.61584 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.623116 267.4
[M+Na]+ 615.605058 272.6
[M-H]- 591.608564 247.7
[M+NH4]+ 610.649663 267.3
[M+K]+ 631.578998 276.0
[M+H-H2O]+ 575.613100 267.0
[M+HCOO]- 637.614041 270.7
[M+CH3COO]- 651.629691 270.4
[M+Na-2H]- 613.590506 249.9
[M]+ 592.61529142 267.9
[M]- 592.61638858 267.9
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