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
3
Annotation Hits

5
References

45628
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

literature stripe

Patent stripe

patents stripe