CID 162048

Isostearyl isostearate

Structural Information

Molecular Formula
C36H72O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3
InChIKey
ABEXEQSGABRUHS-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

42611
Patents

536.5532 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.56048 252.9
[M+Na]+ 559.54242 259.3
[M-H]- 535.54592 236.3
[M+NH4]+ 554.58702 254.5
[M+K]+ 575.51636 261.6
[M+H-H2O]+ 519.55046 253.6
[M+HCOO]- 581.55140 255.3
[M+CH3COO]- 595.56705 259.9
[M+Na-2H]- 557.52787 237.8
[M]+ 536.55265 253.8
[M]- 536.55375 253.8
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

No patent data available for this compound.