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
2
Annotation Hits

5
References

45624
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 254.8
[M+Na]+ 559.54242 255.5
[M+NH4]+ 554.58702 254.7
[M+K]+ 575.51636 254.4
[M-H]- 535.54592 237.6
[M+Na-2H]- 557.52787 253.1
[M]+ 536.55265 250.1
[M]- 536.55375 250.1
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