CID 256370

Isostearic acid (=2,2,4,8,10,10-hexamethylundecane-5-carboxylic acid)

Structural Information

Molecular Formula
C18H36O2
SMILES
CC(CCC(C(C)CC(C)(C)C)C(=O)O)CC(C)(C)C
InChI
InChI=1S/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)
InChIKey
QBTIHZIVENIGSW-UHFFFAOYSA-N
Compound name
2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

478
Patents

284.27155 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 175.0
[M+Na]+ 307.26077 177.5
[M-H]- 283.26427 172.9
[M+NH4]+ 302.30537 190.7
[M+K]+ 323.23471 176.6
[M+H-H2O]+ 267.26881 170.7
[M+HCOO]- 329.26975 187.3
[M+CH3COO]- 343.28540 206.5
[M+Na-2H]- 305.24622 172.5
[M]+ 284.27100 177.6
[M]- 284.27210 177.6
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