CID 44148920

Isocetyl behenate

Structural Information

Molecular Formula
C38H76O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C38H76O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-19-22-25-28-31-34-37(2)3/h37H,4-36H2,1-3H3
InChIKey
QSPIWLSLJAVCNC-UHFFFAOYSA-N
Compound name
14-methylpentadecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1836
Patents

564.58453 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.59181 260.6
[M+Na]+ 587.57375 266.1
[M-H]- 563.57725 241.6
[M+NH4]+ 582.61835 260.5
[M+K]+ 603.54769 268.7
[M+H-H2O]+ 547.58179 260.4
[M+HCOO]- 609.58273 264.6
[M+CH3COO]- 623.59838 264.9
[M+Na-2H]- 585.55920 243.9
[M]+ 564.58398 261.2
[M]- 564.58508 261.2
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